N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

C27H21N3O2S3 — CID 23101523

About N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 23101523) has the molecular formula C27H21N3O2S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
• PubChem CID: 23101523
• Molecular Formula: C27H21N3O2S3
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.08
• IUPAC Name: N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)c4cccs4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C27H21N3O2S3/c1-17-9-14-21-23(16-17)35-27(29-21)30-26(32)24(18-6-3-2-4-7-18)34-20-12-10-19(11-13-20)28-25(31)22-8-5-15-33-22/h2-16,24H,1H3,(H,28,31)(H,29,30,32)
• InChIKey: PCGGFLMHOXTUQP-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 23101523) is N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is Cc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)c4cccs4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

The InChIKey is PCGGFLMHOXTUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S3/c1-17-9-14-21-23(16-17)35-27(29-21)30-26(32)24(18-6-3-2-4-7-18)34-20-12-10-19(11-13-20)28-25(31)22-8-5-15-33-22/h2-16,24H,1H3,(H,28,31)(H,29,30,32).

What are the key properties of N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?

N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 515.69 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23101523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).