2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C20H16BrClN4O3S2 — CID 135354042

About 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 135354042) has the molecular formula C20H16BrClN4O3S2 and a molecular weight of 539.86 g/mol. Its IUPAC name is 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 135354042
• Molecular Formula: C20H16BrClN4O3S2
• Molecular Weight: 539.86 g/mol
• Exact Mass: 537.95
• IUPAC Name: 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2ccc(Br)cc2Cl)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C20H16BrClN4O3S2/c1-12-18(19(27)25-31(2,28)29)24-20(30-12)26(16-7-3-13(10-23)4-8-16)11-14-5-6-15(21)9-17(14)22/h3-9H,11H2,1-2H3,(H,25,27)
• InChIKey: QRVXFZMSJYZOIB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.86
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 135354042) is 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(Br)cc2Cl)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.

What is the InChIKey of 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is QRVXFZMSJYZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O3S2/c1-12-18(19(27)25-31(2,28)29)24-20(30-12)26(16-7-3-13(10-23)4-8-16)11-14-5-6-15(21)9-17(14)22/h3-9H,11H2,1-2H3,(H,25,27).

What are the key properties of 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 539.86 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135354042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).