[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

C21H13N3O9S2 — CID 23852278

About [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 23852278) has the molecular formula C21H13N3O9S2 and a molecular weight of 515.48 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
• PubChem CID: 23852278
• Molecular Formula: C21H13N3O9S2
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.01
• IUPAC Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
• SMILES: O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C21H13N3O9S2/c25-15-9-17(33-16-4-2-1-3-14(15)16)20(27)32-11-18(26)23-21-22-10-19(34-21)35(30,31)13-7-5-12(6-8-13)24(28)29/h1-10H,11H2,(H,22,23,26)
• InChIKey: HGGLIRPNICBNLE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 175.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	2.79
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-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?

The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 23852278) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate.

What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?

The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?

The InChIKey is HGGLIRPNICBNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O9S2/c25-15-9-17(33-16-4-2-1-3-14(15)16)20(27)32-11-18(26)23-21-22-10-19(34-21)35(30,31)13-7-5-12(6-8-13)24(28)29/h1-10H,11H2,(H,22,23,26).

What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate?

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 515.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 23852278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).