3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid

C20H15NO6S2 — CID 27432553

IUPAC3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccccc2OCC(=O)O)SC1=S
InChIInChI=1S/C20H15NO6S2/c1-11-6-7-13(19(25)26)8-14(11)21-18(24)16(29-20(21)28)9-12-4-2-3-5-15(12)27-10-17(22)23/h2-9H,10H2,1H3,(H,22,23)(H,25,26)/b16-9-
InChIKeyRGCAVZOZVRKVGY-SXGWCWSVSA-N
MW429.48 g/mol
LogP3.56
Rot. Bonds6

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

3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (PubChem CID 27432553) has the molecular formula C20H15NO6S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
PubChem CID27432553
Molecular FormulaC20H15NO6S2
Molecular Weight429.48 g/mol
Exact Mass429.03
IUPAC Name3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccccc2OCC(=O)O)SC1=S
InChIInChI=1S/C20H15NO6S2/c1-11-6-7-13(19(25)26)8-14(11)21-18(24)16(29-20(21)28)9-12-4-2-3-5-15(12)27-10-17(22)23/h2-9H,10H2,1H3,(H,22,23)(H,25,26)/b16-9-
InChIKeyRGCAVZOZVRKVGY-SXGWCWSVSA-N
XLogP3.56
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

2-[2-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415812
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528304
2-[2-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415836
2-[2-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 2719577
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528385
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528137
4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4515222
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528327
3-[(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126103023
2-[2-methoxy-6-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126346451
3-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206498

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (CID 27432553) is 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)/C(=C/c2ccccc2OCC(=O)O)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The InChIKey is RGCAVZOZVRKVGY-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H15NO6S2/c1-11-6-7-13(19(25)26)8-14(11)21-18(24)16(29-20(21)28)9-12-4-2-3-5-15(12)27-10-17(22)23/h2-9H,10H2,1H3,(H,22,23)(H,25,26)/b16-9-.
What are the key properties of 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 429.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[2-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 27432553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).