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

C21H21ClN2OS — CID 9486645

IUPAC(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)15-7-5-14(6-8-15)13-18-19(25)24(4)20(26-18)23-17-11-9-16(22)10-12-17/h5-13H,1-4H3/b18-13-,23-20+
InChIKeyMEKFGKPWIACMPJ-AALAYCSSSA-N
MW384.93 g/mol
LogP5.87
Rot. Bonds2

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

(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 9486645) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID9486645
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)15-7-5-14(6-8-15)13-18-19(25)24(4)20(26-18)23-17-11-9-16(22)10-12-17/h5-13H,1-4H3/b18-13-,23-20+
InChIKeyMEKFGKPWIACMPJ-AALAYCSSSA-N
XLogP5.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.87
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-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(2-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 8990679
(5E)-2-(4-fluorophenyl)imino-3-methyl-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485861
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
(5E)-5-[(4-chlorophenyl)methylidene]-2-(2,4-difluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486023
5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 3690656
2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4078949
(5E)-2-(3-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486384
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
[4-[[5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-methylidyneazanium
CID 123523866

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 9486645) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S/C1=N/c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is MEKFGKPWIACMPJ-AALAYCSSSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-21(2,3)15-7-5-14(6-8-15)13-18-19(25)24(4)20(26-18)23-17-11-9-16(22)10-12-17/h5-13H,1-4H3/b18-13-,23-20+.
What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?
(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 384.93 g/mol, XLogP of 5.87, 2 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-(4-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).