(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

C22H19ClN2O2S — CID 27434030

IUPAC(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)S/C1=N/c1ccc(C)cc1O
InChIInChI=1S/C22H19ClN2O2S/c1-3-11-25-21(27)20(14-17(23)13-16-7-5-4-6-8-16)28-22(25)24-18-10-9-15(2)12-19(18)26/h3-10,12-14,26H,1,11H2,2H3/b17-13-,20-14-,24-22+
InChIKeyYXJXIAOERPYYEN-ITNOIOSESA-N
MW410.93 g/mol
LogP5.61
Rot. Bonds5

About (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 27434030) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID27434030
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)S/C1=N/c1ccc(C)cc1O
InChIInChI=1S/C22H19ClN2O2S/c1-3-11-25-21(27)20(14-17(23)13-16-7-5-4-6-8-16)28-22(25)24-18-10-9-15(2)12-19(18)26/h3-10,12-14,26H,1,11H2,2H3/b17-13-,20-14-,24-22+
InChIKeyYXJXIAOERPYYEN-ITNOIOSESA-N
XLogP5.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433952
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27434018
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433958
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27434731
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 27434778
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 27408622
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836782
5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429602
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 27434030) is (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)S/C1=N/c1ccc(C)cc1O.
What is the InChIKey of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is YXJXIAOERPYYEN-ITNOIOSESA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-3-11-25-21(27)20(14-17(23)13-16-7-5-4-6-8-16)28-22(25)24-18-10-9-15(2)12-19(18)26/h3-10,12-14,26H,1,11H2,2H3/b17-13-,20-14-,24-22+.
What are the key properties of (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 410.93 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 27434030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).