N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide

C26H24ClN3O2S — CID 17114066

About N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide

N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide (PubChem CID 17114066) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
• PubChem CID: 17114066
• Molecular Formula: C26H24ClN3O2S
• Molecular Weight: 478.02 g/mol
• Exact Mass: 477.13
• IUPAC Name: N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1
• InChI: InChI=1S/C26H24ClN3O2S/c1-4-16-5-7-17(8-6-16)24(31)30-26(33)28-19-10-11-21(27)20(14-19)25-29-22-13-18(15(2)3)9-12-23(22)32-25/h5-15H,4H2,1-3H3,(H2,28,30,31,33)
• InChIKey: SVCSMTXOWSAEOA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.02
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide (CID 17114066) is N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide.

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

The canonical SMILES for N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1.

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

The InChIKey is SVCSMTXOWSAEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-4-16-5-7-17(8-6-16)24(31)30-26(33)28-19-10-11-21(27)20(14-19)25-29-22-13-18(15(2)3)9-12-23(22)32-25/h5-15H,4H2,1-3H3,(H2,28,30,31,33).

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

N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide has a molecular weight of 478.02 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide is sourced from PubChem (CID 17114066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).