N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

C19H14ClN5O2S — CID 86806988

IUPACN-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCC(=O)c1ccc2nc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)sc2c1
InChIInChI=1S/C19H14ClN5O2S/c1-10-17(24-25(23-10)14-5-3-4-13(20)9-14)18(27)22-19-21-15-7-6-12(11(2)26)8-16(15)28-19/h3-9H,1-2H3,(H,21,22,27)
InChIKeyLKLIJOSNTMFOFI-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.29
Rot. Bonds4

About N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 86806988) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID86806988
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC NameN-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCC(=O)c1ccc2nc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)sc2c1
InChIInChI=1S/C19H14ClN5O2S/c1-10-17(24-25(23-10)14-5-3-4-13(20)9-14)18(27)22-19-21-15-7-6-12(11(2)26)8-16(15)28-19/h3-9H,1-2H3,(H,21,22,27)
InChIKeyLKLIJOSNTMFOFI-UHFFFAOYSA-N
XLogP4.29
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27668271
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
2-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 78882498
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55464576
N-(3,4-dichlorophenyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 26085730
4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide
CID 65354962
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 86806988) is N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is CC(=O)c1ccc2nc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)sc2c1.
What is the InChIKey of N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is LKLIJOSNTMFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c1-10-17(24-25(23-10)14-5-3-4-13(20)9-14)18(27)22-19-21-15-7-6-12(11(2)26)8-16(15)28-19/h3-9H,1-2H3,(H,21,22,27).
What are the key properties of N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 411.87 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 86806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).