3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C17H13ClN2O3S2 — CID 6226438

IUPAC3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc2c1
InChIInChI=1S/C17H13ClN2O3S2/c1-9-2-3-10-7-11(15(18)19-12(10)6-9)8-13-16(23)20(17(24)25-13)5-4-14(21)22/h2-3,6-8H,4-5H2,1H3,(H,21,22)/b13-8-
InChIKeyCPNCJIXWDILRHI-JYRVWZFOSA-N
MW392.89 g/mol
LogP3.87
Rot. Bonds4

About 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6226438) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID6226438
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC Name3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc2c1
InChIInChI=1S/C17H13ClN2O3S2/c1-9-2-3-10-7-11(15(18)19-12(10)6-9)8-13-16(23)20(17(24)25-13)5-4-14(21)22/h2-3,6-8H,4-5H2,1H3,(H,21,22)/b13-8-
InChIKeyCPNCJIXWDILRHI-JYRVWZFOSA-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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Related Compounds

2-[(5Z)-5-[(2-methylquinolin-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24797146
2-[4-Oxo-5-(2-quinolylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5943467
3-[4-Oxo-5-(2-quinolylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 6222108
2-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6226357
{(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
(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8271712
2-[(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90682400
2-[(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90682401
2-[(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90682402

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6226438) is 3-[(5Z)-5-[(2-chloro-7-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-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc2c1.
What is the InChIKey of 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is CPNCJIXWDILRHI-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c1-9-2-3-10-7-11(15(18)19-12(10)6-9)8-13-16(23)20(17(24)25-13)5-4-14(21)22/h2-3,6-8H,4-5H2,1H3,(H,21,22)/b13-8-.
What are the key properties of 3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-5-[(2-chloro-7-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-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6226438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).