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874765-99-8 molecular structure
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4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

ChemBase ID: 297530
Molecular Formular: C10H9N5OS
Molecular Mass: 247.27636
Monoisotopic Mass: 247.05278093
SMILES and InChIs

SMILES:
c1ccc2c(c1)N(C(=O)CS2)Cc1[nH]nnn1
Canonical SMILES:
O=C1CSc2c(N1Cc1nnn[nH]1)cccc2
InChI:
InChI=1S/C10H9N5OS/c16-10-6-17-8-4-2-1-3-7(8)15(10)5-9-11-13-14-12-9/h1-4H,5-6H2,(H,11,12,13,14)
InChIKey:
XCXZEKFJJCQKJQ-UHFFFAOYSA-N

Cite this record

CBID:297530 http://www.chembase.cn/molecule-297530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
IUPAC Traditional name
4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-1,4-benzothiazin-3-one
Synonyms
4-(1H-Tetrazol-5-ylmethyl)-2H-1,4-benzothiazin-3(4H)-one
4-(1H-四唑-5-基甲基)-2H-1,4-苯并噻嗪-3(4H)-酮
CAS Number
874765-99-8
MDL Number
MFCD01569354
PubChem SID
180683061
PubChem CID
24208802

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24208802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0985327  H Acceptors
H Donor LogD (pH = 5.5) -1.0632058 
LogD (pH = 7.4) -1.4565133  Log P 0.14666392 
Molar Refractivity 66.5845 cm3 Polarizability 24.078503 Å3
Polar Surface Area 74.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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