4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

C12H9NO4S2 — CID 54533504

IUPAC4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(C=C2SC(=S)NC2=O)c1
InChIInChI=1S/C12H9NO4S2/c1-17-7-2-3-8(11(15)16)6(4-7)5-9-10(14)13-12(18)19-9/h2-5H,1H3,(H,15,16)(H,13,14,18)
InChIKeyYYEQMVSFAQMSDH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.88
Rot. Bonds3

About 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 54533504) has the molecular formula C12H9NO4S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID54533504
Molecular FormulaC12H9NO4S2
Molecular Weight295.34 g/mol
Exact Mass295.00
IUPAC Name4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(C=C2SC(=S)NC2=O)c1
InChIInChI=1S/C12H9NO4S2/c1-17-7-2-3-8(11(15)16)6(4-7)5-9-10(14)13-12(18)19-9/h2-5H,1H3,(H,15,16)(H,13,14,18)
InChIKeyYYEQMVSFAQMSDH-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
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

5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654619
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
(5Z)-5-[[2-(4-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19701707
[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 2299494
(5Z)-5-[(5-hydroxy-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579907
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844824
(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 66571880
(5Z)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1354136
2-[[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522742
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522740

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 54533504) is 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is COc1ccc(C(=O)O)c(C=C2SC(=S)NC2=O)c1.
What is the InChIKey of 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is YYEQMVSFAQMSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S2/c1-17-7-2-3-8(11(15)16)6(4-7)5-9-10(14)13-12(18)19-9/h2-5H,1H3,(H,15,16)(H,13,14,18).
What are the key properties of 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 54533504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).