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18504-81-9 molecular structure
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1H,2H,3H-pyrido[2,3-b][1,4]thiazin-2-one

ChemBase ID: 114726
Molecular Formular: C7H6N2OS
Molecular Mass: 166.20034
Monoisotopic Mass: 166.02008382
SMILES and InChIs

SMILES:
N1C(=O)CSc2c1cccn2
Canonical SMILES:
C1Sc2ncccc2NC1=O
InChI:
InChI=1S/C7H6N2OS/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)
InChIKey:
BOASKSPVGGTZKJ-UHFFFAOYSA-N

Cite this record

CBID:114726 http://www.chembase.cn/molecule-114726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrido[2,3-b][1,4]thiazin-2-one
IUPAC Traditional name
1H,3H-pyrido[2,3-b][1,4]thiazin-2-one
Synonyms
1H-Pyrido[2,3-b][1,4]thiazin-2-one
CAS Number
18504-81-9
MDL Number
MFCD01689989
PubChem SID
162100246
PubChem CID
29110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2113-0179 external link Add to cart Please log in.
Data Source Data ID
PubChem 29110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.767506  H Acceptors
H Donor LogD (pH = 5.5) 0.6050842 
LogD (pH = 7.4) 0.6059249  Log P 0.6059536 
Molar Refractivity 45.425 cm3 Polarizability 16.661007 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.482 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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