1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile

C17H12N4OS2 — CID 162009471

IUPAC1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile
SMILESCc1ccc2snc(C#N)c2c1.NC(=O)c1nsc2ccccc12
InChIInChI=1S/C9H6N2S.C8H6N2OS/c1-6-2-3-9-7(4-6)8(5-10)11-12-9;9-8(11)7-5-3-1-2-4-6(5)12-10-7/h2-4H,1H3;1-4H,(H2,9,11)
InChIKeyYTGWCGMAVHEGTH-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.87
Rot. Bonds1

About 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile

1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile (PubChem CID 162009471) has the molecular formula C17H12N4OS2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile
PubChem CID162009471
Molecular FormulaC17H12N4OS2
Molecular Weight352.44 g/mol
Exact Mass352.05
IUPAC Name1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile
SMILESCc1ccc2snc(C#N)c2c1.NC(=O)c1nsc2ccccc12
InChIInChI=1S/C9H6N2S.C8H6N2OS/c1-6-2-3-9-7(4-6)8(5-10)11-12-9;9-8(11)7-5-3-1-2-4-6(5)12-10-7/h2-4H,1H3;1-4H,(H2,9,11)
InChIKeyYTGWCGMAVHEGTH-UHFFFAOYSA-N
XLogP3.87
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-1,2-benzothiazole
CID 14145205
ethyl 2-cyano-2-(5-methyl-1,2-benzothiazol-3-yl)acetate;methane;2-(5-methyl-1,2-benzothiazol-3-yl)acetonitrile;hydrate
CID 160757772
N,5-dimethyl-N-propyl-1,2-benzothiazole-3-carboxamide
CID 53015451
3,5-dimethyl-1,2-benzothiazole;ethane
CID 142044862
2-hydroxy-1-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]ethanone
CID 167845759
N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-1,2-benzothiazole-3-carboxamide
CID 166193552
1,2-benzothiazol-3-yl(piperidin-1-yl)methanone
CID 6625272
3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
CID 11854233
2,7-dimethyltriphenylene
CID 23261750
N-[4-(3-fluorophenyl)oxan-4-yl]-5-methyl-1,2-benzothiazole-3-carboxamide
CID 128517966
N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide
CID 136566882

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile?
The IUPAC name of 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile (CID 162009471) is 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile.
What is the SMILES notation for 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile?
The canonical SMILES for 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile is Cc1ccc2snc(C#N)c2c1.NC(=O)c1nsc2ccccc12.
What is the InChIKey of 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile?
The InChIKey is YTGWCGMAVHEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S.C8H6N2OS/c1-6-2-3-9-7(4-6)8(5-10)11-12-9;9-8(11)7-5-3-1-2-4-6(5)12-10-7/h2-4H,1H3;1-4H,(H2,9,11).
What are the key properties of 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile?
1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole-3-carboxamide;5-methyl-1,2-benzothiazole-3-carbonitrile is sourced from PubChem (CID 162009471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).