N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide

C27H16ClF2N3O2S — CID 21232939

About N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide

N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide (PubChem CID 21232939) has the molecular formula C27H16ClF2N3O2S and a molecular weight of 519.96 g/mol. Its IUPAC name is N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
• PubChem CID: 21232939
• Molecular Formula: C27H16ClF2N3O2S
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.06
• IUPAC Name: N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H16ClF2N3O2S/c28-20-14-22(30)21(29)13-19(20)26-32-23-12-18(10-11-24(23)35-26)31-27(36)33-25(34)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14H,(H2,31,33,34,36)
• InChIKey: MRJHYYTWKIKCRG-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?

The IUPAC name of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide (CID 21232939) is N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide.

What is the SMILES notation for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?

The canonical SMILES for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide is O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?

The InChIKey is MRJHYYTWKIKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF2N3O2S/c28-20-14-22(30)21(29)13-19(20)26-32-23-12-18(10-11-24(23)35-26)31-27(36)33-25(34)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14H,(H2,31,33,34,36).

What are the key properties of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide?

N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide has a molecular weight of 519.96 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 21232939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).