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

C19H14ClNO3S2 — CID 43861154

IUPAC2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S
InChIInChI=1S/C19H14ClNO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-
InChIKeyOEPHOBCYNPQTQP-WJDWOHSUSA-N
MW403.91 g/mol
LogP4.24
Rot. Bonds5

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

2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 43861154) has the molecular formula C19H14ClNO3S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID43861154
Molecular FormulaC19H14ClNO3S2
Molecular Weight403.91 g/mol
Exact Mass403.01
IUPAC Name2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S
InChIInChI=1S/C19H14ClNO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-
InChIKeyOEPHOBCYNPQTQP-WJDWOHSUSA-N
XLogP4.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4263996
2-[(5Z)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 86574071
(2R)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7033708
(2R)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 2177007
4-[(E)-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6004346
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
2-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 53348089
2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6206419
2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789013
2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861149
(2S)-2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 70691245
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 43861154) is 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is OEPHOBCYNPQTQP-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14ClNO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-.
What are the key properties of 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 403.91 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 43861154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).