(4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide

C16H12ClF5N4O3S — CID 166905150

About (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 166905150) has the molecular formula C16H12ClF5N4O3S and a molecular weight of 470.81 g/mol. Its IUPAC name is (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 166905150
• Molecular Formula: C16H12ClF5N4O3S
• Molecular Weight: 470.81 g/mol
• Exact Mass: 470.02
• IUPAC Name: (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
• SMILES: O=C1NC[C@@H](C(=O)NC(c2cnc(OCC(F)(F)F)s2)c2ccc(F)c(Cl)c2F)N1
• InChI: InChI=1S/C16H12ClF5N4O3S/c17-10-7(18)2-1-6(11(10)19)12(26-13(27)8-3-23-14(28)25-8)9-4-24-15(30-9)29-5-16(20,21)22/h1-2,4,8,12H,3,5H2,(H,26,27)(H2,23,25,28)/t8-,12?/m0/s1
• InChIKey: ALMNSEVIEVBIQP-KBPLZSHQSA-N
• XLogP: 2.90
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.81
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 166905150) is (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)NC(c2cnc(OCC(F)(F)F)s2)c2ccc(F)c(Cl)c2F)N1.

What is the InChIKey of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is ALMNSEVIEVBIQP-KBPLZSHQSA-N. The full InChI is InChI=1S/C16H12ClF5N4O3S/c17-10-7(18)2-1-6(11(10)19)12(26-13(27)8-3-23-14(28)25-8)9-4-24-15(30-9)29-5-16(20,21)22/h1-2,4,8,12H,3,5H2,(H,26,27)(H2,23,25,28)/t8-,12?/m0/s1.

What are the key properties of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

(4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 470.81 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 166905150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).