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

C26H25Cl2N3OS — CID 137080885

IUPAC(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)cc1
InChIInChI=1S/C26H25Cl2N3OS/c1-4-5-7-18-10-12-20(13-11-18)31-16(2)14-19(17(31)3)15-23-25(32)30-26(33-23)29-22-9-6-8-21(27)24(22)28/h6,8-15H,4-5,7H2,1-3H3,(H,29,30,32)/b23-15+
InChIKeyYZMDUOUDGIDYIV-HZHRSRAPSA-N
MW498.48 g/mol
LogP7.64
Rot. Bonds6

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

(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080885) has the molecular formula C26H25Cl2N3OS and a molecular weight of 498.48 g/mol. Its IUPAC name is (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137080885
Molecular FormulaC26H25Cl2N3OS
Molecular Weight498.48 g/mol
Exact Mass497.11
IUPAC Name(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)cc1
InChIInChI=1S/C26H25Cl2N3OS/c1-4-5-7-18-10-12-20(13-11-18)31-16(2)14-19(17(31)3)15-23-25(32)30-26(33-23)29-22-9-6-8-21(27)24(22)28/h6,8-15H,4-5,7H2,1-3H3,(H,29,30,32)/b23-15+
InChIKeyYZMDUOUDGIDYIV-HZHRSRAPSA-N
XLogP7.64
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 57.64
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)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020159
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050243
(5Z)-2-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137044574
2-(2,3-dichlorophenyl)imino-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135514141
(5E)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135641383
(5Z)-2-(2-chlorophenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135498867
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137136620
butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137064862
(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051187
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137136517
2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137149850
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592677

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137080885) is (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is CCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)c2C)cc1.
What is the InChIKey of (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is YZMDUOUDGIDYIV-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H25Cl2N3OS/c1-4-5-7-18-10-12-20(13-11-18)31-16(2)14-19(17(31)3)15-23-25(32)30-26(33-23)29-22-9-6-8-21(27)24(22)28/h6,8-15H,4-5,7H2,1-3H3,(H,29,30,32)/b23-15+.
What are the key properties of (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 498.48 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).