5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one

C27H27ClN2O3S — CID 4151358

IUPAC5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Cl)cc(C=C2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC
InChIInChI=1S/C27H27ClN2O3S/c1-3-15-33-25-22(28)16-19(17-23(25)32-4-2)18-24-26(31)30(21-13-9-6-10-14-21)27(34-24)29-20-11-7-5-8-12-20/h1,5,7-8,11-12,16-18,21H,4,6,9-10,13-15H2,2H3/b24-18?,29-27-
InChIKeyNZVXUUHYXVRDSK-VFEBDXOHSA-N
MW495.04 g/mol
LogP6.69
Rot. Bonds7

About 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one

5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4151358) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID4151358
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC Name5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Cl)cc(C=C2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC
InChIInChI=1S/C27H27ClN2O3S/c1-3-15-33-25-22(28)16-19(17-23(25)32-4-2)18-24-26(31)30(21-13-9-6-10-14-21)27(34-24)29-20-11-7-5-8-12-20/h1,5,7-8,11-12,16-18,21H,4,6,9-10,13-15H2,2H3/b24-18?,29-27-
InChIKeyNZVXUUHYXVRDSK-VFEBDXOHSA-N
XLogP6.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4596884
4-[[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057934
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4313042
2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 98077820
(5Z)-3-cyclohexyl-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 96883789
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-cyclohexyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842567
(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6150232
5-[(2-chlorophenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3742421
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137071676
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3538026
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922
3-cyclopentyl-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3377873

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one (CID 4151358) is 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one is C#CCOc1c(Cl)cc(C=C2S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is NZVXUUHYXVRDSK-VFEBDXOHSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-3-15-33-25-22(28)16-19(17-23(25)32-4-2)18-24-26(31)30(21-13-9-6-10-14-21)27(34-24)29-20-11-7-5-8-12-20/h1,5,7-8,11-12,16-18,21H,4,6,9-10,13-15H2,2H3/b24-18?,29-27-.
What are the key properties of 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 495.04 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4151358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).