N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide

C17H13N5O2S — CID 43066318

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nn3)sc2c1
InChIInChI=1S/C17H13N5O2S/c1-24-12-7-8-13-15(9-12)25-17(18-13)19-16(23)14-10-22(21-20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,23)
InChIKeyAITBJDYSEUWAKJ-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.14
Rot. Bonds4

About N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide (PubChem CID 43066318) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
PubChem CID43066318
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nn3)sc2c1
InChIInChI=1S/C17H13N5O2S/c1-24-12-7-8-13-15(9-12)25-17(18-13)19-16(23)14-10-22(21-20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,23)
InChIKeyAITBJDYSEUWAKJ-UHFFFAOYSA-N
XLogP3.14
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)triazole-4-carboxamide
CID 31031821
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43952222
N-(6-methoxy-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43952217
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-6-oxo-1-phenylpyridine-3-carboxamide
CID 71600843
2-benzamido-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871469
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 24564408
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
2-acetamido-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 39046251
4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 110876919
2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 741712

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide (CID 43066318) is N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide is COc1ccc2nc(NC(=O)c3cn(-c4ccccc4)nn3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide?
The InChIKey is AITBJDYSEUWAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-24-12-7-8-13-15(9-12)25-17(18-13)19-16(23)14-10-22(21-20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,23).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide has a molecular weight of 351.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 43066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).