4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C26H21NO5S2 — CID 19176822

IUPAC4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C26H21NO5S2/c1-16-5-3-4-6-19(16)15-32-21-12-7-17(13-22(21)31-2)14-23-24(28)27(26(33)34-23)20-10-8-18(9-11-20)25(29)30/h3-14H,15H2,1-2H3,(H,29,30)/b23-14-
InChIKeyUEWXONRYXCEQOT-UCQKPKSFSA-N
MW491.59 g/mol
LogP5.69
Rot. Bonds7

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

4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 19176822) has the molecular formula C26H21NO5S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID19176822
Molecular FormulaC26H21NO5S2
Molecular Weight491.59 g/mol
Exact Mass491.09
IUPAC Name4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCOc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C26H21NO5S2/c1-16-5-3-4-6-19(16)15-32-21-12-7-17(13-22(21)31-2)14-23-24(28)27(26(33)34-23)20-10-8-18(9-11-20)25(29)30/h3-14H,15H2,1-2H3,(H,29,30)/b23-14-
InChIKeyUEWXONRYXCEQOT-UCQKPKSFSA-N
XLogP5.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528233
ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174534
3-[5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2791480
4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid
CID 6274994
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719488
4-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
CID 54725482
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2769892
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297362
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5181069
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528137
3-[(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 45326942

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 19176822) is 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is COc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1C.
What is the InChIKey of 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is UEWXONRYXCEQOT-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H21NO5S2/c1-16-5-3-4-6-19(16)15-32-21-12-7-17(13-22(21)31-2)14-23-24(28)27(26(33)34-23)20-10-8-18(9-11-20)25(29)30/h3-14H,15H2,1-2H3,(H,29,30)/b23-14-.
What are the key properties of 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 19176822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).