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3507-37-7 molecular structure
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5-methoxy-2-(methylsulfanyl)-1,3-benzothiazole

ChemBase ID: 292404
Molecular Formular: C9H9NOS2
Molecular Mass: 211.30386
Monoisotopic Mass: 211.01255591
SMILES and InChIs

SMILES:
COc1cc2c(sc(SC)n2)cc1
Canonical SMILES:
COc1ccc2c(c1)nc(s2)SC
InChI:
InChI=1S/C9H9NOS2/c1-11-6-3-4-8-7(5-6)10-9(12-2)13-8/h3-5H,1-2H3
InChIKey:
RMUMZYWOHVVMJU-UHFFFAOYSA-N

Cite this record

CBID:292404 http://www.chembase.cn/molecule-292404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-(methylsulfanyl)-1,3-benzothiazole
IUPAC Traditional name
5-methoxy-2-(methylsulfanyl)-1,3-benzothiazole
Synonyms
5-Methoxy-2-(methylthio)benzo[d]thiazole
CAS Number
3507-37-7
PubChem SID
180677935
PubChem CID
19900012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241227 Please log in.
Data Source Data ID
PubChem 19900012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2682168  LogD (pH = 7.4) 3.268267 
Log P 3.2682676  Molar Refractivity 55.8241 cm3
Polarizability 23.050537 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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