5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C21H21N5OS — CID 136660220

IUPAC5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCN(C)CCn1cnc2ccc(C=C3S/C(=N/c4ccccc4)NC3=O)cc21
InChIInChI=1S/C21H21N5OS/c1-25(2)10-11-26-14-22-17-9-8-15(12-18(17)26)13-19-20(27)24-21(28-19)23-16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,27)
InChIKeyGSBKGJRUTGHUNC-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.49
Rot. Bonds5

About 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 136660220) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID136660220
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCN(C)CCn1cnc2ccc(C=C3S/C(=N/c4ccccc4)NC3=O)cc21
InChIInChI=1S/C21H21N5OS/c1-25(2)10-11-26-14-22-17-9-8-15(12-18(17)26)13-19-20(27)24-21(28-19)23-16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,27)
InChIKeyGSBKGJRUTGHUNC-UHFFFAOYSA-N
XLogP3.49
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-chlorophenyl)imino-5-[[3-(2-cyclopropylethyl)benzimidazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 136592093
(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-[[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
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074846
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135618937
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841242

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 136660220) is 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CN(C)CCn1cnc2ccc(C=C3S/C(=N/c4ccccc4)NC3=O)cc21.
What is the InChIKey of 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is GSBKGJRUTGHUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-25(2)10-11-26-14-22-17-9-8-15(12-18(17)26)13-19-20(27)24-21(28-19)23-16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,27).
What are the key properties of 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 391.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136660220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).