(5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C24H21Cl2N3OS — CID 137044189

IUPAC(5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1
InChIInChI=1S/C24H21Cl2N3OS/c1-4-16-5-8-19(9-6-16)27-24-28-23(30)22(31-24)12-17-11-14(2)29(15(17)3)21-13-18(25)7-10-20(21)26/h5-13H,4H2,1-3H3,(H,27,28,30)/b22-12-
InChIKeyZQCJSQQXNWWXFC-UUYOSTAYSA-N
MW470.43 g/mol
LogP6.85
Rot. Bonds4

About (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137044189) has the molecular formula C24H21Cl2N3OS and a molecular weight of 470.43 g/mol. Its IUPAC name is (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137044189
Molecular FormulaC24H21Cl2N3OS
Molecular Weight470.43 g/mol
Exact Mass469.08
IUPAC Name(5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1
InChIInChI=1S/C24H21Cl2N3OS/c1-4-16-5-8-19(9-6-16)27-24-28-23(30)22(31-24)12-17-11-14(2)29(15(17)3)21-13-18(25)7-10-20(21)26/h5-13H,4H2,1-3H3,(H,27,28,30)/b22-12-
InChIKeyZQCJSQQXNWWXFC-UUYOSTAYSA-N
XLogP6.85
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021043
(5Z)-2-(4-chlorophenyl)imino-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137069615
(5E)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080537
methyl 2-chloro-4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137063621
4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 137050876
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137065164
N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
CID 137021408
(5Z)-2-(4-bromophenyl)imino-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137050748
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020159
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135637512
2-chloro-4-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137173968
4-[3-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 135458560

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137044189) is (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4Cl)c3C)S2)cc1.
What is the InChIKey of (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZQCJSQQXNWWXFC-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H21Cl2N3OS/c1-4-16-5-8-19(9-6-16)27-24-28-23(30)22(31-24)12-17-11-14(2)29(15(17)3)21-13-18(25)7-10-20(21)26/h5-13H,4H2,1-3H3,(H,27,28,30)/b22-12-.
What are the key properties of (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 470.43 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137044189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).