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

C17H13ClN2O3S2 — CID 90682402

IUPAC2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(C)c2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc12
InChIInChI=1S/C17H13ClN2O3S2/c1-8-3-4-9(2)14-11(8)5-10(15(18)19-14)6-12-16(23)20(7-13(21)22)17(24)25-12/h3-6H,7H2,1-2H3,(H,21,22)/b12-6-
InChIKeyADNAABBYWQRJLB-SDQBBNPISA-N
MW392.89 g/mol
LogP3.79
Rot. Bonds3

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

2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 90682402) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID90682402
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC Name2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(C)c2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc12
InChIInChI=1S/C17H13ClN2O3S2/c1-8-3-4-9(2)14-11(8)5-10(15(18)19-14)6-12-16(23)20(7-13(21)22)17(24)25-12/h3-6H,7H2,1-2H3,(H,21,22)/b12-6-
InChIKeyADNAABBYWQRJLB-SDQBBNPISA-N
XLogP3.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.79
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 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 90682402) is 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(C)c2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc12.
What is the InChIKey of 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ADNAABBYWQRJLB-SDQBBNPISA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c1-8-3-4-9(2)14-11(8)5-10(15(18)19-14)6-12-16(23)20(7-13(21)22)17(24)25-12/h3-6H,7H2,1-2H3,(H,21,22)/b12-6-.
What are the key properties of 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 392.89 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 90682402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).