(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C30H30ClN3O3S — CID 18842567

IUPAC(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N\c3cccnc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C30H30ClN3O3S/c1-2-36-27-17-21(14-15-26(27)37-20-22-9-6-7-13-25(22)31)18-28-29(35)34(24-11-4-3-5-12-24)30(38-28)33-23-10-8-16-32-19-23/h6-10,13-19,24H,2-5,11-12,20H2,1H3/b28-18-,33-30-
InChIKeyNHVARPHICVUERU-SYAIXCBXSA-N
MW548.11 g/mol
LogP7.65
Rot. Bonds8

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 18842567) has the molecular formula C30H30ClN3O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
PubChem CID18842567
Molecular FormulaC30H30ClN3O3S
Molecular Weight548.11 g/mol
Exact Mass547.17
IUPAC Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N\c3cccnc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C30H30ClN3O3S/c1-2-36-27-17-21(14-15-26(27)37-20-22-9-6-7-13-25(22)31)18-28-29(35)34(24-11-4-3-5-12-24)30(38-28)33-23-10-8-16-32-19-23/h6-10,13-19,24H,2-5,11-12,20H2,1H3/b28-18-,33-30-
InChIKeyNHVARPHICVUERU-SYAIXCBXSA-N
XLogP7.65
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 98077820
3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4596884
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843583
(5Z)-3-cyclohexyl-5-[(4-hydroxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842544
(5Z)-3-cyclohexyl-2-pyridin-3-ylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842628
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842362
5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 4151358
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 3957936
ethyl 4-[[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208877
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126222243

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 18842567) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N\c3cccnc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The InChIKey is NHVARPHICVUERU-SYAIXCBXSA-N. The full InChI is InChI=1S/C30H30ClN3O3S/c1-2-36-27-17-21(14-15-26(27)37-20-22-9-6-7-13-25(22)31)18-28-29(35)34(24-11-4-3-5-12-24)30(38-28)33-23-10-8-16-32-19-23/h6-10,13-19,24H,2-5,11-12,20H2,1H3/b28-18-,33-30-.
What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 548.11 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).