N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C26H23N5O4S2 — CID 17316079

About N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17316079) has the molecular formula C26H23N5O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17316079
• Molecular Formula: C26H23N5O4S2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23N5O4S2/c1-35-22-11-9-17(25-27-18-6-2-3-7-23(18)37-25)14-19(22)28-26(36)29-24(32)16-8-10-20(21(15-16)31(33)34)30-12-4-5-13-30/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H2,28,29,32,36)
• InChIKey: AKUHZSJNMFUAMN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 109.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17316079) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is AKUHZSJNMFUAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S2/c1-35-22-11-9-17(25-27-18-6-2-3-7-23(18)37-25)14-19(22)28-26(36)29-24(32)16-8-10-20(21(15-16)31(33)34)30-12-4-5-13-30/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H2,28,29,32,36).

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

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 533.64 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17316079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).