(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C29H29ClN2O3S — CID 137173852

IUPAC(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)ccc1OCc1c(C)cc(C)cc1C
InChIInChI=1S/C29H29ClN2O3S/c1-6-34-26-14-21(7-10-25(26)35-16-23-18(3)11-17(2)12-19(23)4)15-27-28(33)32-29(36-27)31-24-9-8-22(30)13-20(24)5/h7-15H,6,16H2,1-5H3,(H,31,32,33)/b27-15-
InChIKeyIKAOUHGTOGISIW-DICXZTSXSA-N
MW521.08 g/mol
LogP7.44
Rot. Bonds7

About (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137173852) has the molecular formula C29H29ClN2O3S and a molecular weight of 521.08 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137173852
Molecular FormulaC29H29ClN2O3S
Molecular Weight521.08 g/mol
Exact Mass520.16
IUPAC Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)ccc1OCc1c(C)cc(C)cc1C
InChIInChI=1S/C29H29ClN2O3S/c1-6-34-26-14-21(7-10-25(26)35-16-23-18(3)11-17(2)12-19(23)4)15-27-28(33)32-29(36-27)31-24-9-8-22(30)13-20(24)5/h7-15H,6,16H2,1-5H3,(H,31,32,33)/b27-15-
InChIKeyIKAOUHGTOGISIW-DICXZTSXSA-N
XLogP7.44
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118746
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173737
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162601
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118757
2-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 137149755
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487031
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140312
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118957
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137140598
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137119017
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844371
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)ccc1OCc1c(C)cc(C)cc1C.
What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is IKAOUHGTOGISIW-DICXZTSXSA-N. The full InChI is InChI=1S/C29H29ClN2O3S/c1-6-34-26-14-21(7-10-25(26)35-16-23-18(3)11-17(2)12-19(23)4)15-27-28(33)32-29(36-27)31-24-9-8-22(30)13-20(24)5/h7-15H,6,16H2,1-5H3,(H,31,32,33)/b27-15-.
What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 521.08 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 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-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137173852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).