N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C22H12ClF4N3O3S — CID 17114304

About N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17114304) has the molecular formula C22H12ClF4N3O3S and a molecular weight of 509.87 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• PubChem CID: 17114304
• Molecular Formula: C22H12ClF4N3O3S
• Molecular Weight: 509.87 g/mol
• Exact Mass: 509.02
• IUPAC Name: N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• SMILES: COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c(F)c1F
• InChI: InChI=1S/C22H12ClF4N3O3S/c1-32-19-17(26)15(24)14(16(25)18(19)27)20(31)30-22(34)28-9-6-7-13-12(8-9)29-21(33-13)10-4-2-3-5-11(10)23/h2-8H,1H3,(H2,28,30,31,34)
• InChIKey: JGOUONSZRWIMJX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The IUPAC name of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17114304) is N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

What is the SMILES notation for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The canonical SMILES for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c(F)c1F.

What is the InChIKey of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The InChIKey is JGOUONSZRWIMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF4N3O3S/c1-32-19-17(26)15(24)14(16(25)18(19)27)20(31)30-22(34)28-9-6-7-13-12(8-9)29-21(33-13)10-4-2-3-5-11(10)23/h2-8H,1H3,(H2,28,30,31,34).

What are the key properties of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 509.87 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17114304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).