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

C17H19NO5S3 — CID 6245818

IUPAC2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(C(CCSC)C(=O)O)C2=O)c1OC
InChIInChI=1S/C17H19NO5S3/c1-22-12-6-4-5-10(14(12)23-2)9-13-15(19)18(17(24)26-13)11(16(20)21)7-8-25-3/h4-6,9,11H,7-8H2,1-3H3,(H,20,21)/b13-9-
InChIKeyUIPQQYKDHTVJKV-LCYFTJDESA-N
MW413.54 g/mol
LogP3.11
Rot. Bonds8

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

2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (PubChem CID 6245818) has the molecular formula C17H19NO5S3 and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
PubChem CID6245818
Molecular FormulaC17H19NO5S3
Molecular Weight413.54 g/mol
Exact Mass413.04
IUPAC Name2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(C(CCSC)C(=O)O)C2=O)c1OC
InChIInChI=1S/C17H19NO5S3/c1-22-12-6-4-5-10(14(12)23-2)9-13-15(19)18(17(24)26-13)11(16(20)21)7-8-25-3/h4-6,9,11H,7-8H2,1-3H3,(H,20,21)/b13-9-
InChIKeyUIPQQYKDHTVJKV-LCYFTJDESA-N
XLogP3.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7011164
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
(2S)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 1384386
4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 3755696
(2R)-2-[(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153394
(2R)-2-[(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337631
(2S,3R)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656347
(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 41090951
(2R)-4-methylsulfanyl-2-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9337585
2-[(5Z)-5-[[3-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861324
(2R)-2-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 7657613
(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153620

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (CID 6245818) is 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is COc1cccc(/C=C2\SC(=S)N(C(CCSC)C(=O)O)C2=O)c1OC.
What is the InChIKey of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is UIPQQYKDHTVJKV-LCYFTJDESA-N. The full InChI is InChI=1S/C17H19NO5S3/c1-22-12-6-4-5-10(14(12)23-2)9-13-15(19)18(17(24)26-13)11(16(20)21)7-8-25-3/h4-6,9,11H,7-8H2,1-3H3,(H,20,21)/b13-9-.
What are the key properties of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 413.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6245818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).