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

C21H10Cl2F2N4O4S — CID 21232950

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

2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide (PubChem CID 21232950) has the molecular formula C21H10Cl2F2N4O4S and a molecular weight of 523.30 g/mol. Its IUPAC name is 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide
• PubChem CID: 21232950
• Molecular Formula: C21H10Cl2F2N4O4S
• Molecular Weight: 523.30 g/mol
• Exact Mass: 521.98
• IUPAC Name: 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C21H10Cl2F2N4O4S/c22-13-3-2-10(29(31)32)6-11(13)19(30)28-21(34)26-9-1-4-18-17(5-9)27-20(33-18)12-7-15(24)16(25)8-14(12)23/h1-8H,(H2,26,28,30,34)
• InChIKey: KQPAMVSXBLKVHY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.30
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide (CID 21232950) is 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide.

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

The canonical SMILES for 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide is O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc([N+](=O)[O-])ccc1Cl.

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

The InChIKey is KQPAMVSXBLKVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F2N4O4S/c22-13-3-2-10(29(31)32)6-11(13)19(30)28-21(34)26-9-1-4-18-17(5-9)27-20(33-18)12-7-15(24)16(25)8-14(12)23/h1-8H,(H2,26,28,30,34).

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

2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide has a molecular weight of 523.30 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide is sourced from PubChem (CID 21232950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).