(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one

C24H27ClN2OS — CID 9486367

IUPAC(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccccc1Cl
InChIInChI=1S/C24H27ClN2OS/c1-16(2)15-27-22(28)21(14-17-10-12-18(13-11-17)24(3,4)5)29-23(27)26-20-9-7-6-8-19(20)25/h6-14,16H,15H2,1-5H3/b21-14-,26-23+
InChIKeyIHWQBXLHUDLJSU-USXILQPXSA-N
MW427.01 g/mol
LogP6.90
Rot. Bonds4

About (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one

(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (PubChem CID 9486367) has the molecular formula C24H27ClN2OS and a molecular weight of 427.01 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
PubChem CID9486367
Molecular FormulaC24H27ClN2OS
Molecular Weight427.01 g/mol
Exact Mass426.15
IUPAC Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccccc1Cl
InChIInChI=1S/C24H27ClN2OS/c1-16(2)15-27-22(28)21(14-17-10-12-18(13-11-17)24(3,4)5)29-23(27)26-20-9-7-6-8-19(20)25/h6-14,16H,15H2,1-5H3/b21-14-,26-23+
InChIKeyIHWQBXLHUDLJSU-USXILQPXSA-N
XLogP6.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.01
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 8556317
(5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556302
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 8990679
(5E)-2-(3-chlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486580
2-[4-[(E)-[2-(2-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486298
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990732
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990753
(5Z)-5-benzylidene-3-(2-chlorophenyl)-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 102079405
ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 22775365
(5E)-2-(2,4-difluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486139
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 70682219
(5Z)-2-(4-fluorophenyl)imino-5-[[4-(hydroxymethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 118542179

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one (CID 9486367) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccccc1Cl.
What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
The InChIKey is IHWQBXLHUDLJSU-USXILQPXSA-N. The full InChI is InChI=1S/C24H27ClN2OS/c1-16(2)15-27-22(28)21(14-17-10-12-18(13-11-17)24(3,4)5)29-23(27)26-20-9-7-6-8-19(20)25/h6-14,16H,15H2,1-5H3/b21-14-,26-23+.
What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one?
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one has a molecular weight of 427.01 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).