N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H20ClN5O4S — CID 17315224

About N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315224) has the molecular formula C25H20ClN5O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17315224
• Molecular Formula: C25H20ClN5O4S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.09
• IUPAC Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20ClN5O4S/c26-17-6-10-22-19(14-17)28-24(35-22)15-3-7-18(8-4-15)27-25(36)29-23(32)16-5-9-20(21(13-16)31(33)34)30-11-1-2-12-30/h3-10,13-14H,1-2,11-12H2,(H2,27,29,32,36)
• InChIKey: HIXSLZJOPAHIOK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17315224) is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is HIXSLZJOPAHIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4S/c26-17-6-10-22-19(14-17)28-24(35-22)15-3-7-18(8-4-15)27-25(36)29-23(32)16-5-9-20(21(13-16)31(33)34)30-11-1-2-12-30/h3-10,13-14H,1-2,11-12H2,(H2,27,29,32,36).

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

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 521.99 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).