3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C20H11ClN2O3S2 — CID 50739846

IUPAC3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C/c3ccc4cccc(Cl)c4n3)SC2=S)c1
InChIInChI=1S/C20H11ClN2O3S2/c21-15-6-2-3-11-7-8-13(22-17(11)15)10-16-18(24)23(20(27)28-16)14-5-1-4-12(9-14)19(25)26/h1-10H,(H,25,26)/b16-10-
InChIKeyLWLHFMGTVKYVAO-YBEGLDIGSA-N
MW426.91 g/mol
LogP4.99
Rot. Bonds3

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

3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 50739846) has the molecular formula C20H11ClN2O3S2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID50739846
Molecular FormulaC20H11ClN2O3S2
Molecular Weight426.91 g/mol
Exact Mass425.99
IUPAC Name3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C/c3ccc4cccc(Cl)c4n3)SC2=S)c1
InChIInChI=1S/C20H11ClN2O3S2/c21-15-6-2-3-11-7-8-13(22-17(11)15)10-16-18(24)23(20(27)28-16)14-5-1-4-12(9-14)19(25)26/h1-10H,(H,25,26)/b16-10-
InChIKeyLWLHFMGTVKYVAO-YBEGLDIGSA-N
XLogP4.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(8-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 40917903
3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2408325
2-[5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 71947122
2-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739842
(2R)-2-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 94545293
3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 24582719
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2892255
3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126106495

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 50739846) is 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc4cccc(Cl)c4n3)SC2=S)c1.
What is the InChIKey of 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is LWLHFMGTVKYVAO-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H11ClN2O3S2/c21-15-6-2-3-11-7-8-13(22-17(11)15)10-16-18(24)23(20(27)28-16)14-5-1-4-12(9-14)19(25)26/h1-10H,(H,25,26)/b16-10-.
What are the key properties of 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 426.91 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 50739846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).