2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole

C19H18ClN5O6S3 — CID 87551789

About 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole

2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole (PubChem CID 87551789) has the molecular formula C19H18ClN5O6S3 and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
• PubChem CID: 87551789
• Molecular Formula: C19H18ClN5O6S3
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.01
• IUPAC Name: 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
• SMILES: O=[N+]([O-])c1ccc(CCc2csc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(Cl)s4)CC3)n2)cc1
• InChI: InChI=1S/C19H18ClN5O6S3/c20-18-16(25(28)29)11-17(33-18)34(30,31)23-9-7-22(8-10-23)19-21-14(12-32-19)4-1-13-2-5-15(6-3-13)24(26)27/h2-3,5-6,11-12H,1,4,7-10H2
• InChIKey: BTVVILPWSULMEC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 139.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?

The IUPAC name of 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole (CID 87551789) is 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole.

What is the SMILES notation for 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?

The canonical SMILES for 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole is O=[N+]([O-])c1ccc(CCc2csc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])c(Cl)s4)CC3)n2)cc1.

What is the InChIKey of 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?

The InChIKey is BTVVILPWSULMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O6S3/c20-18-16(25(28)29)11-17(33-18)34(30,31)23-9-7-22(8-10-23)19-21-14(12-32-19)4-1-13-2-5-15(6-3-13)24(26)27/h2-3,5-6,11-12H,1,4,7-10H2.

What are the key properties of 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole?

2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole has a molecular weight of 544.04 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 87551789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).