2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid

C10H10N2O4S — CID 2787521

IUPAC2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)
InChIKeySALHXESGFYVCIK-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.38
Rot. Bonds3

About 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid

2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2787521) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2787521
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14)
InChIKeySALHXESGFYVCIK-UHFFFAOYSA-N
XLogP1.38
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2787521) is 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SALHXESGFYVCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-4,8-9,11H,5H2,(H,13,14).
What are the key properties of 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).