2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one

C22H19ClN4OS — CID 136592093

IUPAC2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2Cl)SC1=Cc1ccc2ncn(CCC3CC3)c2c1
InChIInChI=1S/C22H19ClN4OS/c23-16-3-1-2-4-17(16)25-22-26-21(28)20(29-22)12-15-7-8-18-19(11-15)27(13-24-18)10-9-14-5-6-14/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
InChIKeyLKKIWHSOZHHZPC-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.38
Rot. Bonds5

About 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one

2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136592093) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID136592093
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2Cl)SC1=Cc1ccc2ncn(CCC3CC3)c2c1
InChIInChI=1S/C22H19ClN4OS/c23-16-3-1-2-4-17(16)25-22-26-21(28)20(29-22)12-15-7-8-18-19(11-15)27(13-24-18)10-9-14-5-6-14/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
InChIKeyLKKIWHSOZHHZPC-UHFFFAOYSA-N
XLogP5.38
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135490073
5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136500404
(5E)-5-[(2-tert-butyl-3-methylbenzimidazol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135437817
5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 136660220
2-(2-chlorophenyl)imino-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135531809
(5E)-2-(2-chlorophenyl)imino-5-[[3-[2-(dimethylamino)ethyl]benzotriazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135512565
(5E)-2-(2-chlorophenyl)imino-5-[[2-methyl-3-(2-piperidin-1-ylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 135445213
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135628013
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrosophenyl)methylidene]-1,3-thiazolidin-4-one
CID 143537188

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one (CID 136592093) is 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2Cl)SC1=Cc1ccc2ncn(CCC3CC3)c2c1.
What is the InChIKey of 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LKKIWHSOZHHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-16-3-1-2-4-17(16)25-22-26-21(28)20(29-22)12-15-7-8-18-19(11-15)27(13-24-18)10-9-14-5-6-14/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28).
What are the key properties of 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one?
2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 422.94 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136592093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).