2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid

C13H9ClN2O6S — CID 53270085

IUPAC2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2coc3c([N+](=O)[O-])cc(Cl)cc3c2=O)N1
InChIInChI=1S/C13H9ClN2O6S/c14-5-1-6-10(17)7(12-15-8(4-23-12)13(18)19)3-22-11(6)9(2-5)16(20)21/h1-3,8,12,15H,4H2,(H,18,19)
InChIKeyZMVTXCGOERHYLE-UHFFFAOYSA-N
MW356.74 g/mol
LogP2.14
Rot. Bonds3

About 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid

2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270085) has the molecular formula C13H9ClN2O6S and a molecular weight of 356.74 g/mol. Its IUPAC name is 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270085
Molecular FormulaC13H9ClN2O6S
Molecular Weight356.74 g/mol
Exact Mass355.99
IUPAC Name2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2coc3c([N+](=O)[O-])cc(Cl)cc3c2=O)N1
InChIInChI=1S/C13H9ClN2O6S/c14-5-1-6-10(17)7(12-15-8(4-23-12)13(18)19)3-22-11(6)9(2-5)16(20)21/h1-3,8,12,15H,4H2,(H,18,19)
InChIKeyZMVTXCGOERHYLE-UHFFFAOYSA-N
XLogP2.14
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid (CID 53270085) is 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2coc3c([N+](=O)[O-])cc(Cl)cc3c2=O)N1.
What is the InChIKey of 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZMVTXCGOERHYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O6S/c14-5-1-6-10(17)7(12-15-8(4-23-12)13(18)19)3-22-11(6)9(2-5)16(20)21/h1-3,8,12,15H,4H2,(H,18,19).
What are the key properties of 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 356.74 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-8-nitro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).