3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C17H13ClN2O3S2 — CID 6237173

IUPAC3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc12
InChIInChI=1S/C17H13ClN2O3S2/c1-9-3-2-4-10-7-11(15(18)19-14(9)10)8-12-16(23)20(17(24)25-12)6-5-13(21)22/h2-4,7-8H,5-6H2,1H3,(H,21,22)/b12-8-
InChIKeyGTKOIUOUOMLSMT-WQLSENKSSA-N
MW392.89 g/mol
LogP3.87
Rot. Bonds4

About 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6237173) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID6237173
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC Name3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1cccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc12
InChIInChI=1S/C17H13ClN2O3S2/c1-9-3-2-4-10-7-11(15(18)19-14(9)10)8-12-16(23)20(17(24)25-12)6-5-13(21)22/h2-4,7-8H,5-6H2,1H3,(H,21,22)/b12-8-
InChIKeyGTKOIUOUOMLSMT-WQLSENKSSA-N
XLogP3.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6237173) is 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1cccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc12.
What is the InChIKey of 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is GTKOIUOUOMLSMT-WQLSENKSSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c1-9-3-2-4-10-7-11(15(18)19-14(9)10)8-12-16(23)20(17(24)25-12)6-5-13(21)22/h2-4,7-8H,5-6H2,1H3,(H,21,22)/b12-8-.
What are the key properties of 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 392.89 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6237173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).