N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H19Br2N5O3S2 — CID 17316269

About N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17316269) has the molecular formula C25H19Br2N5O3S2 and a molecular weight of 661.40 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17316269
• Molecular Formula: C25H19Br2N5O3S2
• Molecular Weight: 661.40 g/mol
• Exact Mass: 658.93
• IUPAC Name: N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19Br2N5O3S2/c26-15-12-16(24-28-18-5-1-2-6-21(18)37-24)22(17(27)13-15)29-25(36)30-23(33)14-7-8-19(20(11-14)32(34)35)31-9-3-4-10-31/h1-2,5-8,11-13H,3-4,9-10H2,(H2,29,30,33,36)
• InChIKey: UOPISBVVCLBPJS-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 100.40 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	661.40
LogP ≤ 5	7.12
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-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17316269) is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is UOPISBVVCLBPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2N5O3S2/c26-15-12-16(24-28-18-5-1-2-6-21(18)37-24)22(17(27)13-15)29-25(36)30-23(33)14-7-8-19(20(11-14)32(34)35)31-9-3-4-10-31/h1-2,5-8,11-13H,3-4,9-10H2,(H2,29,30,33,36).

What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 661.40 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17316269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).