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

C26H22ClN5O4S — CID 17315211

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

N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315211) has the molecular formula C26H22ClN5O4S and a molecular weight of 536.01 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17315211
• Molecular Formula: C26H22ClN5O4S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.11
• IUPAC Name: N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3Cl)nc2c1
• InChI: InChI=1S/C26H22ClN5O4S/c1-15-4-9-23-20(12-15)29-25(36-23)18-14-17(6-7-19(18)27)28-26(37)30-24(33)16-5-8-21(22(13-16)32(34)35)31-10-2-3-11-31/h4-9,12-14H,2-3,10-11H2,1H3,(H2,28,30,33,37)
• InChIKey: HMENEMOGPVUEIG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	6.09
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-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17315211) is N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3Cl)nc2c1.

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

The InChIKey is HMENEMOGPVUEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4S/c1-15-4-9-23-20(12-15)29-25(36-23)18-14-17(6-7-19(18)27)28-26(37)30-24(33)16-5-8-21(22(13-16)32(34)35)31-10-2-3-11-31/h4-9,12-14H,2-3,10-11H2,1H3,(H2,28,30,33,37).

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

N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 536.01 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).