1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C24H17BrClN3O5S2 — CID 167920689

About 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate

1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 167920689) has the molecular formula C24H17BrClN3O5S2 and a molecular weight of 606.91 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate
• PubChem CID: 167920689
• Molecular Formula: C24H17BrClN3O5S2
• Molecular Weight: 606.91 g/mol
• Exact Mass: 604.95
• IUPAC Name: 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate
• SMILES: CC(OC(=O)c1ccc(Cl)cc1NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Br
• InChI: InChI=1S/C24H17BrClN3O5S2/c1-13(16-4-2-3-5-18(16)25)34-23(31)17-8-6-14(26)10-20(17)27-22(30)12-35-24-28-19-9-7-15(29(32)33)11-21(19)36-24/h2-11,13H,12H2,1H3,(H,27,30)
• InChIKey: GTUTYWVZYUVUNF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate?

The IUPAC name of 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 167920689) is 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate is CC(OC(=O)c1ccc(Cl)cc1NC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Br.

What is the InChIKey of 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate?

The InChIKey is GTUTYWVZYUVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O5S2/c1-13(16-4-2-3-5-18(16)25)34-23(31)17-8-6-14(26)10-20(17)27-22(30)12-35-24-28-19-9-7-15(29(32)33)11-21(19)36-24/h2-11,13H,12H2,1H3,(H,27,30).

What are the key properties of 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate?

1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 606.91 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)ethyl 4-chloro-2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 167920689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).