[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

C24H20N4O8S3 — CID 23795029

About [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 23795029) has the molecular formula C24H20N4O8S3 and a molecular weight of 588.65 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• PubChem CID: 23795029
• Molecular Formula: C24H20N4O8S3
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.04
• IUPAC Name: [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• SMILES: CN(c1ccc(OCC(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H20N4O8S3/c1-27(39(33,34)23-6-3-11-37-23)17-7-9-19(10-8-17)35-14-22(30)36-13-21(29)26-24-25-20(15-38-24)16-4-2-5-18(12-16)28(31)32/h2-12,15H,13-14H2,1H3,(H,25,26,29)
• InChIKey: ZHCKXIYRVQZQHN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 158.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 23795029) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1)S(=O)(=O)c1cccs1.

What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The InChIKey is ZHCKXIYRVQZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O8S3/c1-27(39(33,34)23-6-3-11-37-23)17-7-9-19(10-8-17)35-14-22(30)36-13-21(29)26-24-25-20(15-38-24)16-4-2-5-18(12-16)28(31)32/h2-12,15H,13-14H2,1H3,(H,25,26,29).

What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 588.65 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 23795029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).