(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C14H12NO3S2- — CID 7206372

IUPAC(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCc1cccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c1
InChIInChI=1S/C14H13NO3S2/c1-8-4-3-5-10(6-8)7-11-12(16)15(14(19)20-11)9(2)13(17)18/h3-7,9H,1-2H3,(H,17,18)/p-1/b11-7-/t9-/m0/s1
InChIKeyUPJFWHVHHMBALR-MKVDPYIPSA-M
MW306.39 g/mol
LogP1.33
Rot. Bonds3

About (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 7206372) has the molecular formula C14H12NO3S2- and a molecular weight of 306.39 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID7206372
Molecular FormulaC14H12NO3S2-
Molecular Weight306.39 g/mol
Exact Mass306.03
IUPAC Name(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCc1cccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c1
InChIInChI=1S/C14H13NO3S2/c1-8-4-3-5-10(6-8)7-11-12(16)15(14(19)20-11)9(2)13(17)18/h3-7,9H,1-2H3,(H,17,18)/p-1/b11-7-/t9-/m0/s1
InChIKeyUPJFWHVHHMBALR-MKVDPYIPSA-M
XLogP1.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
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

(2S,3S)-3-methyl-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656162
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 7656182
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206390
2-[(5Z)-4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6519860
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6531905
(2R)-2-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6995796
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5076837
2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6996315
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
(2S)-2-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152975
2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789013
(2R)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7657162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 7206372) is (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is Cc1cccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c1.
What is the InChIKey of (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is UPJFWHVHHMBALR-MKVDPYIPSA-M. The full InChI is InChI=1S/C14H13NO3S2/c1-8-4-3-5-10(6-8)7-11-12(16)15(14(19)20-11)9(2)13(17)18/h3-7,9H,1-2H3,(H,17,18)/p-1/b11-7-/t9-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
(2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 306.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 7206372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).