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

C17H13ClN2O3S2 — CID 90682400

IUPAC2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCc1cccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(Cl)nc12
InChIInChI=1S/C17H13ClN2O3S2/c1-2-9-4-3-5-10-6-11(15(18)19-14(9)10)7-12-16(23)20(8-13(21)22)17(24)25-12/h3-7H,2,8H2,1H3,(H,21,22)/b12-7-
InChIKeyYUGLQNFBAQSCDZ-GHXNOFRVSA-N
MW392.89 g/mol
LogP3.74
Rot. Bonds4

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

2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 90682400) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID90682400
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC Name2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCc1cccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(Cl)nc12
InChIInChI=1S/C17H13ClN2O3S2/c1-2-9-4-3-5-10-6-11(15(18)19-14(9)10)7-12-16(23)20(8-13(21)22)17(24)25-12/h3-7H,2,8H2,1H3,(H,21,22)/b12-7-
InChIKeyYUGLQNFBAQSCDZ-GHXNOFRVSA-N
XLogP3.74
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 ≤ 53.74
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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Related Compounds

2-[(5Z)-5-[(2-methylquinolin-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24797146
(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90682395
2-[4-Oxo-5-(2-quinolylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5943467
(Z)-2-(4-oxo-5-(quinolin-4-ylmethylene)-2-thioxothiazolidin-3-yl)acetic acid
CID 5947072
3-[4-Oxo-5-(2-quinolylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 6222108
2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 142450743
2-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6226357
3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6226438
{(5Z)-5-[(2-chloro-6-methylquinolin-3-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 6226603
2-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6236621
3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6237173
3-[(5Z)-5-[(2-chloro-6-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6237425

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 90682400) is 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-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-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCc1cccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(Cl)nc12.
What is the InChIKey of 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YUGLQNFBAQSCDZ-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c1-2-9-4-3-5-10-6-11(15(18)19-14(9)10)7-12-16(23)20(8-13(21)22)17(24)25-12/h3-7H,2,8H2,1H3,(H,21,22)/b12-7-.
What are the key properties of 2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(2-chloro-8-ethylquinolin-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 3.74, 4 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-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 90682400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).