(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H15N3O2S2 — CID 126341899

IUPAC(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)SC1=S
InChIInChI=1S/C15H15N3O2S2/c1-4-18-13(19)12(22-15(18)21)8-9-5-6-10-11(7-9)17(3)14(20)16(10)2/h5-8H,4H2,1-3H3/b12-8-
InChIKeyZGWUEYGUIITVGB-WQLSENKSSA-N
MW333.44 g/mol
LogP2.10
Rot. Bonds2

About (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126341899) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126341899
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)SC1=S
InChIInChI=1S/C15H15N3O2S2/c1-4-18-13(19)12(22-15(18)21)8-9-5-6-10-11(7-9)17(3)14(20)16(10)2/h5-8H,4H2,1-3H3/b12-8-
InChIKeyZGWUEYGUIITVGB-WQLSENKSSA-N
XLogP2.10
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5236833
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126236781
5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312270
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126341899) is (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)SC1=S.
What is the InChIKey of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZGWUEYGUIITVGB-WQLSENKSSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-4-18-13(19)12(22-15(18)21)8-9-5-6-10-11(7-9)17(3)14(20)16(10)2/h5-8H,4H2,1-3H3/b12-8-.
What are the key properties of (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 333.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126341899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).