4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide

C15H13N3O5S2 — CID 171351345

IUPAC4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O5S2/c16-25(22,23)13-7-5-11(6-8-13)17-14(19)9-24-15(17)10-1-3-12(4-2-10)18(20)21/h1-8,15H,9H2,(H2,16,22,23)
InChIKeyLNSWXABOQKUPOI-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.02
Rot. Bonds4

About 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide

4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 171351345) has the molecular formula C15H13N3O5S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID171351345
Molecular FormulaC15H13N3O5S2
Molecular Weight379.42 g/mol
Exact Mass379.03
IUPAC Name4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O5S2/c16-25(22,23)13-7-5-11(6-8-13)17-14(19)9-24-15(17)10-1-3-12(4-2-10)18(20)21/h1-8,15H,9H2,(H2,16,22,23)
InChIKeyLNSWXABOQKUPOI-UHFFFAOYSA-N
XLogP2.02
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 171351345) is 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is LNSWXABOQKUPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S2/c16-25(22,23)13-7-5-11(6-8-13)17-14(19)9-24-15(17)10-1-3-12(4-2-10)18(20)21/h1-8,15H,9H2,(H2,16,22,23).
What are the key properties of 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 379.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 171351345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).