(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C27H25ClN2O3S — CID 135733044

IUPAC(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3S/c1-3-18-7-12-22(13-8-18)29-27-30-26(31)25(34-27)16-20-9-14-23(24(15-20)32-4-2)33-17-19-5-10-21(28)11-6-19/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-
InChIKeyMFPVCUZUWQDXJA-XYGWBWBKSA-N
MW493.03 g/mol
LogP6.77
Rot. Bonds8

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135733044) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135733044
Molecular FormulaC27H25ClN2O3S
Molecular Weight493.03 g/mol
Exact Mass492.13
IUPAC Name(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3S/c1-3-18-7-12-22(13-8-18)29-27-30-26(31)25(34-27)16-20-9-14-23(24(15-20)32-4-2)33-17-19-5-10-21(28)11-6-19/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-
InChIKeyMFPVCUZUWQDXJA-XYGWBWBKSA-N
XLogP6.77
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.77
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

5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135487034
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137119009
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487031
(5Z)-2-(4-chlorophenyl)imino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073615
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020367
4-[[2-ethoxy-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135810541
4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137060762
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162601
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844371
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844317
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486973

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 135733044) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MFPVCUZUWQDXJA-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c1-3-18-7-12-22(13-8-18)29-27-30-26(31)25(34-27)16-20-9-14-23(24(15-20)32-4-2)33-17-19-5-10-21(28)11-6-19/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-.
What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 493.03 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135733044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).