(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C21H20N4O3S — CID 135618937

IUPAC(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1
InChIInChI=1S/C21H20N4O3S/c1-4-28-15-8-6-14(7-9-15)22-20-23-19(26)18(29-20)12-13-5-10-16-17(11-13)25(3)21(27)24(16)2/h5-12H,4H2,1-3H3,(H,22,23,26)/b18-12+
InChIKeyUOQIJXNTUFKUTA-LDADJPATSA-N
MW408.48 g/mol
LogP3.17
Rot. Bonds4

About (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135618937) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135618937
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1
InChIInChI=1S/C21H20N4O3S/c1-4-28-15-8-6-14(7-9-15)22-20-23-19(26)18(29-20)12-13-5-10-16-17(11-13)25(3)21(27)24(16)2/h5-12H,4H2,1-3H3,(H,22,23,26)/b18-12+
InChIKeyUOQIJXNTUFKUTA-LDADJPATSA-N
XLogP3.17
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065155
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
(5E)-2-(4-ethoxyphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137139130
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
(5Z)-2-(4-ethoxyphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135844663
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137064974
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5Z)-2-(4-ethoxyphenyl)imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 136736934

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135618937) is (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1.
What is the InChIKey of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is UOQIJXNTUFKUTA-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-4-28-15-8-6-14(7-9-15)22-20-23-19(26)18(29-20)12-13-5-10-16-17(11-13)25(3)21(27)24(16)2/h5-12H,4H2,1-3H3,(H,22,23,26)/b18-12+.
What are the key properties of (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 408.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135618937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).