N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide

C26H22N4O3S3 — CID 44922574

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide (PubChem CID 44922574) has the molecular formula C26H22N4O3S3 and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 44922574
• Molecular Formula: C26H22N4O3S3
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)cs2)cc1
• InChI: InChI=1S/C26H22N4O3S3/c1-16-3-10-21(11-4-16)36(32,33)30-26-28-20(15-34-26)14-24(31)27-19-8-6-18(7-9-19)25-29-22-12-5-17(2)13-23(22)35-25/h3-13,15H,14H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: FWQUOILOADWVPA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide (CID 44922574) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide is Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)cs2)cc1.

What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide?

The InChIKey is FWQUOILOADWVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S3/c1-16-3-10-21(11-4-16)36(32,33)30-26-28-20(15-34-26)14-24(31)27-19-8-6-18(7-9-19)25-29-22-12-5-17(2)13-23(22)35-25/h3-13,15H,14H2,1-2H3,(H,27,31)(H,28,30).

What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide?

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 534.69 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 44922574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).