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

C22H21ClN2O3S — CID 137118957

IUPAC(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(OCC)c1O
InChIInChI=1S/C22H21ClN2O3S/c1-4-6-15-10-14(11-18(20(15)26)28-5-2)12-19-21(27)25-22(29-19)24-17-8-7-16(23)9-13(17)3/h4,7-12,26H,1,5-6H2,2-3H3,(H,24,25,27)/b19-12-
InChIKeyNNDQXLVFEYADNW-UNOMPAQXSA-N
MW428.94 g/mol
LogP5.37
Rot. Bonds6

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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118957) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137118957
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(OCC)c1O
InChIInChI=1S/C22H21ClN2O3S/c1-4-6-15-10-14(11-18(20(15)26)28-5-2)12-19-21(27)25-22(29-19)24-17-8-7-16(23)9-13(17)3/h4,7-12,26H,1,5-6H2,2-3H3,(H,24,25,27)/b19-12-
InChIKeyNNDQXLVFEYADNW-UNOMPAQXSA-N
XLogP5.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.37
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-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140517
(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
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135708622
(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
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118906
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118757
2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137118827
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 137162595
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162073
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162471

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137118957) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(OCC)c1O.
What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NNDQXLVFEYADNW-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-4-6-15-10-14(11-18(20(15)26)28-5-2)12-19-21(27)25-22(29-19)24-17-8-7-16(23)9-13(17)3/h4,7-12,26H,1,5-6H2,2-3H3,(H,24,25,27)/b19-12-.
What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 428.94 g/mol, XLogP of 5.37, 6 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-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).