N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C21H17N3O2S2 — CID 46463651

IUPACN-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)c1
InChIInChI=1S/C21H17N3O2S2/c1-12-7-8-14(22-13(2)25)11-16(12)23-20(26)18-9-10-19(27-18)21-24-15-5-3-4-6-17(15)28-21/h3-11H,1-2H3,(H,22,25)(H,23,26)
InChIKeyNYBXFZSHPNQYLI-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.54
Rot. Bonds4

About N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide

N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 46463651) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID46463651
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)c1
InChIInChI=1S/C21H17N3O2S2/c1-12-7-8-14(22-13(2)25)11-16(12)23-20(26)18-9-10-19(27-18)21-24-15-5-3-4-6-17(15)28-21/h3-11H,1-2H3,(H,22,25)(H,23,26)
InChIKeyNYBXFZSHPNQYLI-UHFFFAOYSA-N
XLogP5.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)thiophene-2-carboxamide
CID 4731603
5-(1,3-benzothiazol-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiophene-2-carboxamide
CID 25486926
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
5-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 4586039
N-(5-benzamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 60517836
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
5-(1,3-benzothiazol-2-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5147677
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4072242
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 46463651) is N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide is CC(=O)Nc1ccc(C)c(NC(=O)c2ccc(-c3nc4ccccc4s3)s2)c1.
What is the InChIKey of N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is NYBXFZSHPNQYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-12-7-8-14(22-13(2)25)11-16(12)23-20(26)18-9-10-19(27-18)21-24-15-5-3-4-6-17(15)28-21/h3-11H,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46463651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).