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

C22H15Cl4N3OS — CID 137050243

IUPAC(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H15Cl4N3OS/c1-11-9-13(12(2)29(11)17-8-4-6-15(24)20(17)26)10-18-21(30)28-22(31-18)27-16-7-3-5-14(23)19(16)25/h3-10H,1-2H3,(H,27,28,30)/b18-10+
InChIKeyHQFOYQPJBIIEAN-VCHYOVAHSA-N
MW511.26 g/mol
LogP7.60
Rot. Bonds3

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

(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050243) has the molecular formula C22H15Cl4N3OS and a molecular weight of 511.26 g/mol. Its IUPAC name is (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137050243
Molecular FormulaC22H15Cl4N3OS
Molecular Weight511.26 g/mol
Exact Mass508.97
IUPAC Name(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H15Cl4N3OS/c1-11-9-13(12(2)29(11)17-8-4-6-15(24)20(17)26)10-18-21(30)28-22(31-18)27-16-7-3-5-14(23)19(16)25/h3-10H,1-2H3,(H,27,28,30)/b18-10+
InChIKeyHQFOYQPJBIIEAN-VCHYOVAHSA-N
XLogP7.60
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.26
LogP ≤ 57.60
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

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
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-(2,3-dichlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137044574
(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080885
(5Z)-2-(2-chlorophenyl)imino-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135498867
(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051187
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020159
5-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 137118342
(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
(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
2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137138886

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137050243) is (5E)-5-[[1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is HQFOYQPJBIIEAN-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H15Cl4N3OS/c1-11-9-13(12(2)29(11)17-8-4-6-15(24)20(17)26)10-18-21(30)28-22(31-18)27-16-7-3-5-14(23)19(16)25/h3-10H,1-2H3,(H,27,28,30)/b18-10+.
What are the key properties of (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 511.26 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).