5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C20H17ClN4O4S2 — CID 129235667

About 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide

5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235667) has the molecular formula C20H17ClN4O4S2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235667
• Molecular Formula: C20H17ClN4O4S2
• Molecular Weight: 476.97 g/mol
• Exact Mass: 476.04
• IUPAC Name: 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CN(c2ccc(C#N)cc2)c2nc(C(=O)NS(C)(=O)=O)c(Cl)s2)cc1
• InChI: InChI=1S/C20H17ClN4O4S2/c1-29-16-9-5-14(6-10-16)12-25(15-7-3-13(11-22)4-8-15)20-23-17(18(21)30-20)19(26)24-31(2,27)28/h3-10H,12H2,1-2H3,(H,24,26)
• InChIKey: KVJADNWCTYSVNS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.97
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235667) is 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide is COc1ccc(CN(c2ccc(C#N)cc2)c2nc(C(=O)NS(C)(=O)=O)c(Cl)s2)cc1.

What is the InChIKey of 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is KVJADNWCTYSVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S2/c1-29-16-9-5-14(6-10-16)12-25(15-7-3-13(11-22)4-8-15)20-23-17(18(21)30-20)19(26)24-31(2,27)28/h3-10H,12H2,1-2H3,(H,24,26).

What are the key properties of 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).