N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide

C25H19Cl2FN4O2S — CID 42813545

About N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42813545) has the molecular formula C25H19Cl2FN4O2S and a molecular weight of 529.42 g/mol. Its IUPAC name is N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42813545
• Molecular Formula: C25H19Cl2FN4O2S
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.06
• IUPAC Name: N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(CN(Cc1ccccc1)C(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H19Cl2FN4O2S/c26-17-6-11-20(27)21(12-17)30-25-31-22(15-35-25)24(34)32(13-16-4-2-1-3-5-16)14-23(33)29-19-9-7-18(28)8-10-19/h1-12,15H,13-14H2,(H,29,33)(H,30,31)
• InChIKey: DENQESBHOAZPOP-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide (CID 42813545) is N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide is O=C(CN(Cc1ccccc1)C(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1)Nc1ccc(F)cc1.

What is the InChIKey of N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is DENQESBHOAZPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2S/c26-17-6-11-20(27)21(12-17)30-25-31-22(15-35-25)24(34)32(13-16-4-2-1-3-5-16)14-23(33)29-19-9-7-18(28)8-10-19/h1-12,15H,13-14H2,(H,29,33)(H,30,31).

What are the key properties of N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide?

N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(2,5-dichloroanilino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).