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

C21H15ClN2O5S2 — CID 5347087

IUPAC2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)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(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C21H15ClN2O5S2/c22-15(10-14-6-8-16(9-7-14)24(28)29)12-18-19(25)23(21(30)31-18)17(20(26)27)11-13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,26,27)/b15-10-,18-12-
InChIKeyFEPPJLIFJBHBND-NMBDOBDKSA-N
MW474.95 g/mol
LogP4.61
Rot. Bonds7

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

2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 5347087) has the molecular formula C21H15ClN2O5S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID5347087
Molecular FormulaC21H15ClN2O5S2
Molecular Weight474.95 g/mol
Exact Mass474.01
IUPAC Name2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)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(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C21H15ClN2O5S2/c22-15(10-14-6-8-16(9-7-14)24(28)29)12-18-19(25)23(21(30)31-18)17(20(26)27)11-13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,26,27)/b15-10-,18-12-
InChIKeyFEPPJLIFJBHBND-NMBDOBDKSA-N
XLogP4.61
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 2829687
(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 98337574
(2R)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 98456585
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342
(2R)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 2177007
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170
3-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4151668
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
4-[(E)-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6004346
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861154
2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6206419
2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861149

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 5347087) is 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)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(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is FEPPJLIFJBHBND-NMBDOBDKSA-N. The full InChI is InChI=1S/C21H15ClN2O5S2/c22-15(10-14-6-8-16(9-7-14)24(28)29)12-18-19(25)23(21(30)31-18)17(20(26)27)11-13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,26,27)/b15-10-,18-12-.
What are the key properties of 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 474.95 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 5347087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).