2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C19H15NO4S2 — CID 6387158

IUPAC2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIInChI=1S/C19H15NO4S2/c21-17-16(10-4-8-14-9-5-11-24-14)26-19(25)20(17)15(18(22)23)12-13-6-2-1-3-7-13/h1-11,15H,12H2,(H,22,23)/b8-4+,16-10-
InChIKeyXUMNCGLQAXIZJU-MMPACVFLSA-N
MW385.47 g/mol
LogP3.73
Rot. Bonds6

About 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 6387158) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID6387158
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIInChI=1S/C19H15NO4S2/c21-17-16(10-4-8-14-9-5-11-24-14)26-19(25)20(17)15(18(22)23)12-13-6-2-1-3-7-13/h1-11,15H,12H2,(H,22,23)/b8-4+,16-10-
InChIKeyXUMNCGLQAXIZJU-MMPACVFLSA-N
XLogP3.73
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
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

4-(5-(((5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 5342077
{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1204544
{5-[5-(4-Bromo-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 2140081
3-(5-{[(5E)-3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2256566
2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6516664
4-Thiazolidinone, 5-((5-phenyl-2-furanyl)methylene)-3-(2-propen-1-yl)-2-thioxo-, (5Z)-
CID 2272467
2-[(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 5941094
((5Z)-5-{[5-(benzylthio)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 16195367
(5-{[5-(3-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 1205057
6-[(5Z)-4-oxo-2-thioxo-5-({5-[3-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 5827971
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6393068
2-[(5Z)-5-{[5-(4-iodophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5971874

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 6387158) is 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is XUMNCGLQAXIZJU-MMPACVFLSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-17-16(10-4-8-14-9-5-11-24-14)26-19(25)20(17)15(18(22)23)12-13-6-2-1-3-7-13/h1-11,15H,12H2,(H,22,23)/b8-4+,16-10-.
What are the key properties of 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 385.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 6387158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).