(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C24H27ClFN3O4S — CID 137439946

About (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 137439946) has the molecular formula C24H27ClFN3O4S and a molecular weight of 508.02 g/mol. Its IUPAC name is (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• PubChem CID: 137439946
• Molecular Formula: C24H27ClFN3O4S
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.14
• IUPAC Name: (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)C(c1ccccc1Cl)N(C(=O)[C@@H]1CCS(=O)(=O)N1)c1cccc(F)c1
• InChI: InChI=1S/C24H27ClFN3O4S/c25-20-12-5-4-11-19(20)22(23(30)27-17-8-2-1-3-9-17)29(18-10-6-7-16(26)15-18)24(31)21-13-14-34(32,33)28-21/h4-7,10-12,15,17,21-22,28H,1-3,8-9,13-14H2,(H,27,30)/t21-,22?/m0/s1
• InChIKey: LMZFLAWFXHGXHM-HMTLIYDFSA-N
• XLogP: 3.69
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 137439946) is (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is O=C(NC1CCCCC1)C(c1ccccc1Cl)N(C(=O)[C@@H]1CCS(=O)(=O)N1)c1cccc(F)c1.

What is the InChIKey of (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The InChIKey is LMZFLAWFXHGXHM-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H27ClFN3O4S/c25-20-12-5-4-11-19(20)22(23(30)27-17-8-2-1-3-9-17)29(18-10-6-7-16(26)15-18)24(31)21-13-14-34(32,33)28-21/h4-7,10-12,15,17,21-22,28H,1-3,8-9,13-14H2,(H,27,30)/t21-,22?/m0/s1.

What are the key properties of (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 137439946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).