(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one

C21H19ClN2O3S — CID 137140517

IUPAC(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(OC)c1O
InChIInChI=1S/C21H19ClN2O3S/c1-4-5-14-9-13(10-17(27-3)19(14)25)11-18-20(26)24-21(28-18)23-16-7-6-15(22)8-12(16)2/h4,6-11,25H,1,5H2,2-3H3,(H,23,24,26)/b18-11-
InChIKeyIHZVFBGCMDRDRF-WQRHYEAKSA-N
MW414.91 g/mol
LogP4.98
Rot. Bonds5

About (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137140517) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137140517
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(OC)c1O
InChIInChI=1S/C21H19ClN2O3S/c1-4-5-14-9-13(10-17(27-3)19(14)25)11-18-20(26)24-21(28-18)23-16-7-6-15(22)8-12(16)2/h4,6-11,25H,1,5H2,2-3H3,(H,23,24,26)/b18-11-
InChIKeyIHZVFBGCMDRDRF-WQRHYEAKSA-N
XLogP4.98
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118957
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118757
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118906
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118375
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173737
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 137118316
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135708622
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486853
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020840
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079517
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137173852

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137140517) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(OC)c1O.
What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is IHZVFBGCMDRDRF-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-4-5-14-9-13(10-17(27-3)19(14)25)11-18-20(26)24-21(28-18)23-16-7-6-15(22)8-12(16)2/h4,6-11,25H,1,5H2,2-3H3,(H,23,24,26)/b18-11-.
What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).