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

C19H14NO3S2- — CID 7656182

IUPAC(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCc1cccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)c1
InChIInChI=1S/C19H15NO3S2/c1-12-6-5-7-13(10-12)11-15-17(21)20(19(24)25-15)16(18(22)23)14-8-3-2-4-9-14/h2-11,16H,1H3,(H,22,23)/p-1/b15-11-/t16-/m1/s1
InChIKeyLBQIKMSVZZNENF-UVQBRAAOSA-M
MW368.46 g/mol
LogP2.69
Rot. Bonds4

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

(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 7656182) has the molecular formula C19H14NO3S2- and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Name(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
PubChem CID7656182
Molecular FormulaC19H14NO3S2-
Molecular Weight368.46 g/mol
Exact Mass368.04
IUPAC Name(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCc1cccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)c1
InChIInChI=1S/C19H15NO3S2/c1-12-6-5-7-13(10-12)11-15-17(21)20(19(24)25-15)16(18(22)23)14-8-3-2-4-9-14/h2-11,16H,1H3,(H,22,23)/p-1/b15-11-/t16-/m1/s1
InChIKeyLBQIKMSVZZNENF-UVQBRAAOSA-M
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.69
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)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7206372
2-[(5Z)-4-oxo-5-(pyridin-1-ium-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 6533219
(2S)-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 6561478
methyl 2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197753
ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197976
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6531905
(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]pentanedioate
CID 7206390
(2R)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 42365297
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
ethyl 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197986
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 7656182) is (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is Cc1cccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)c1.
What is the InChIKey of (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is LBQIKMSVZZNENF-UVQBRAAOSA-M. The full InChI is InChI=1S/C19H15NO3S2/c1-12-6-5-7-13(10-12)11-15-17(21)20(19(24)25-15)16(18(22)23)14-8-3-2-4-9-14/h2-11,16H,1H3,(H,22,23)/p-1/b15-11-/t16-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 368.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 7656182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).