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

C25H14ClF2N3O2S — CID 21215308

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

N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 21215308) has the molecular formula C25H14ClF2N3O2S and a molecular weight of 493.92 g/mol. Its IUPAC name is N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
• PubChem CID: 21215308
• Molecular Formula: C25H14ClF2N3O2S
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.05
• IUPAC Name: N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C25H14ClF2N3O2S/c26-18-12-20(28)19(27)11-17(18)24-30-21-10-16(7-8-22(21)33-24)29-25(34)31-23(32)15-6-5-13-3-1-2-4-14(13)9-15/h1-12H,(H2,29,31,32,34)
• InChIKey: COLWXSHHWVCDMR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	6.71
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]naphthalene-2-carboxamide?

The IUPAC name of N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide (CID 21215308) is N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc2ccccc2c1.

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

The InChIKey is COLWXSHHWVCDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF2N3O2S/c26-18-12-20(28)19(27)11-17(18)24-30-21-10-16(7-8-22(21)33-24)29-25(34)31-23(32)15-6-5-13-3-1-2-4-14(13)9-15/h1-12H,(H2,29,31,32,34).

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

N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 493.92 g/mol, XLogP of 6.71, 3 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]naphthalene-2-carboxamide is sourced from PubChem (CID 21215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).