N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C27H24ClN5O4S — CID 17315213

About N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315213) has the molecular formula C27H24ClN5O4S and a molecular weight of 550.04 g/mol. Its IUPAC name is N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17315213
• Molecular Formula: C27H24ClN5O4S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.12
• IUPAC Name: N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C27H24ClN5O4S/c1-15-11-16(2)24-21(12-15)29-26(37-24)18-5-7-19(28)20(13-18)30-27(38)31-25(34)17-6-8-22(23(14-17)33(35)36)32-9-3-4-10-32/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,30,31,34,38)
• InChIKey: ZCPSSFBFOQDQFH-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	6.40
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-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17315213) is N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nc2c1.

What is the InChIKey of N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is ZCPSSFBFOQDQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O4S/c1-15-11-16(2)24-21(12-15)29-26(37-24)18-5-7-19(28)20(13-18)30-27(38)31-25(34)17-6-8-22(23(14-17)33(35)36)32-9-3-4-10-32/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,30,31,34,38).

What are the key properties of N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 550.04 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).