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

C10H9ClN2O4S — CID 2856300

IUPAC2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(Cl)c([N+](=O)[O-])c2)N1
InChIInChI=1S/C10H9ClN2O4S/c11-6-2-1-5(3-8(6)13(16)17)9-12-7(4-18-9)10(14)15/h1-3,7,9,12H,4H2,(H,14,15)
InChIKeyIZIQSYQMPARPGU-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.04
Rot. Bonds3

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

2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2856300) has the molecular formula C10H9ClN2O4S and a molecular weight of 288.71 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2856300
Molecular FormulaC10H9ClN2O4S
Molecular Weight288.71 g/mol
Exact Mass288.00
IUPAC Name2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(Cl)c([N+](=O)[O-])c2)N1
InChIInChI=1S/C10H9ClN2O4S/c11-6-2-1-5(3-8(6)13(16)17)9-12-7(4-18-9)10(14)15/h1-3,7,9,12H,4H2,(H,14,15)
InChIKeyIZIQSYQMPARPGU-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.04
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-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2856300) is 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2ccc(Cl)c([N+](=O)[O-])c2)N1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IZIQSYQMPARPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S/c11-6-2-1-5(3-8(6)13(16)17)9-12-7(4-18-9)10(14)15/h1-3,7,9,12H,4H2,(H,14,15).
What are the key properties of 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 288.71 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2856300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).