2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide

C24H23N5O4S3 — CID 129235751

About 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide

2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 129235751) has the molecular formula C24H23N5O4S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235751
• Molecular Formula: C24H23N5O4S3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.09
• IUPAC Name: 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
• SMILES: COCCCS(=O)(=O)NC(=O)c1nc(N(Cc2ccc3ncsc3c2)c2ccc(C#N)cc2)sc1C
• InChI: InChI=1S/C24H23N5O4S3/c1-16-22(23(30)28-36(31,32)11-3-10-33-2)27-24(35-16)29(19-7-4-17(13-25)5-8-19)14-18-6-9-20-21(12-18)34-15-26-20/h4-9,12,15H,3,10-11,14H2,1-2H3,(H,28,30)
• InChIKey: RGLIBCBIAZXXQN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 125.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 129235751) is 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide is COCCCS(=O)(=O)NC(=O)c1nc(N(Cc2ccc3ncsc3c2)c2ccc(C#N)cc2)sc1C.

What is the InChIKey of 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is RGLIBCBIAZXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S3/c1-16-22(23(30)28-36(31,32)11-3-10-33-2)27-24(35-16)29(19-7-4-17(13-25)5-8-19)14-18-6-9-20-21(12-18)34-15-26-20/h4-9,12,15H,3,10-11,14H2,1-2H3,(H,28,30).

What are the key properties of 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?

2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(1,3-benzothiazol-6-ylmethyl)-4-cyanoanilino]-N-(3-methoxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).