2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C16H15NO7S2 — CID 7011164

IUPAC2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESCOc1cccc(/C=C2/SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)c1OC
InChIInChI=1S/C16H15NO7S2/c1-23-10-5-3-4-8(13(10)24-2)6-11-14(20)17(16(25)26-11)9(15(21)22)7-12(18)19/h3-6,9H,7H2,1-2H3,(H,18,19)(H,21,22)/b11-6+
InChIKeyVNXCOFXMMICVKB-IZZDOVSWSA-N
MW397.43 g/mol
LogP1.83
Rot. Bonds7

About 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 7011164) has the molecular formula C16H15NO7S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
PubChem CID7011164
Molecular FormulaC16H15NO7S2
Molecular Weight397.43 g/mol
Exact Mass397.03
IUPAC Name2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESCOc1cccc(/C=C2/SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)c1OC
InChIInChI=1S/C16H15NO7S2/c1-23-10-5-3-4-8(13(10)24-2)6-11-14(20)17(16(25)26-11)9(15(21)22)7-12(18)19/h3-6,9H,7H2,1-2H3,(H,18,19)(H,21,22)/b11-6+
InChIKeyVNXCOFXMMICVKB-IZZDOVSWSA-N
XLogP1.83
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 1384386
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 6245818
(2S,3R)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656347
(2R)-2-[(5E)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 40648575
2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 73461898
(2R)-4-methyl-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
CID 41301268
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7657196
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430
(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027436
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
(2S)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7562703
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The IUPAC name of 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 7011164) is 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.
What is the SMILES notation for 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The canonical SMILES for 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is COc1cccc(/C=C2/SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)c1OC.
What is the InChIKey of 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The InChIKey is VNXCOFXMMICVKB-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H15NO7S2/c1-23-10-5-3-4-8(13(10)24-2)6-11-14(20)17(16(25)26-11)9(15(21)22)7-12(18)19/h3-6,9H,7H2,1-2H3,(H,18,19)(H,21,22)/b11-6+.
What are the key properties of 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 397.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 7011164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).