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

C19H15N3O2S2 — CID 5236833

IUPAC5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1c(=O)n(C)c2cc(C=C3SC(=S)N(c4ccccc4)C3=O)ccc21
InChIInChI=1S/C19H15N3O2S2/c1-20-14-9-8-12(10-15(14)21(2)18(20)24)11-16-17(23)22(19(25)26-16)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyHHWQBLIQMIOLHF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.28
Rot. Bonds2

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

5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5236833) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5236833
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1c(=O)n(C)c2cc(C=C3SC(=S)N(c4ccccc4)C3=O)ccc21
InChIInChI=1S/C19H15N3O2S2/c1-20-14-9-8-12(10-15(14)21(2)18(20)24)11-16-17(23)22(19(25)26-16)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyHHWQBLIQMIOLHF-UHFFFAOYSA-N
XLogP3.28
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.28
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

(5Z)-5-[(9-methylcarbazol-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6065748
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341899
3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(5E)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390290
(5Z)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390291
3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2787970
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
3-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 50873206
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
(5Z)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9030845
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5236833) is 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1c(=O)n(C)c2cc(C=C3SC(=S)N(c4ccccc4)C3=O)ccc21.
What is the InChIKey of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HHWQBLIQMIOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-20-14-9-8-12(10-15(14)21(2)18(20)24)11-16-17(23)22(19(25)26-16)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5236833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).