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

C25H21ClN4O4S — CID 4636704

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

N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide (PubChem CID 4636704) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide
• PubChem CID: 4636704
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide
• SMILES: CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
• InChI: InChI=1S/C25H21ClN4O4S/c1-3-14(2)15-7-10-22-21(12-15)28-24(34-22)16-5-4-6-17(11-16)27-25(35)29-23(31)19-13-18(30(32)33)8-9-20(19)26/h4-14H,3H2,1-2H3,(H2,27,29,31,35)
• InChIKey: QFZBVUXYYXJFST-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide?

The IUPAC name of N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide (CID 4636704) is N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide.

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

The canonical SMILES for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide is CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1.

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

The InChIKey is QFZBVUXYYXJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-3-14(2)15-7-10-22-21(12-15)28-24(34-22)16-5-4-6-17(11-16)27-25(35)29-23(31)19-13-18(30(32)33)8-9-20(19)26/h4-14H,3H2,1-2H3,(H2,27,29,31,35).

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

N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide has a molecular weight of 508.99 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 4636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).