4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

C19H14N2OS2 — CID 122713961

IUPAC4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(C#N)cc3)SC2=S)c(C)c1
InChIInChI=1S/C19H14N2OS2/c1-12-3-8-16(13(2)9-12)21-18(22)17(24-19(21)23)10-14-4-6-15(11-20)7-5-14/h3-10H,1-2H3/b17-10-
InChIKeyMVRPZGBXTZDOHT-YVLHZVERSA-N
MW350.47 g/mol
LogP4.58
Rot. Bonds2

About 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile

4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (PubChem CID 122713961) has the molecular formula C19H14N2OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
PubChem CID122713961
Molecular FormulaC19H14N2OS2
Molecular Weight350.47 g/mol
Exact Mass350.05
IUPAC Name4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc(C#N)cc3)SC2=S)c(C)c1
InChIInChI=1S/C19H14N2OS2/c1-12-3-8-16(13(2)9-12)21-18(22)17(24-19(21)23)10-14-4-6-15(11-20)7-5-14/h3-10H,1-2H3/b17-10-
InChIKeyMVRPZGBXTZDOHT-YVLHZVERSA-N
XLogP4.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
(5E)-3-(2,4-dimethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341774
3-(2,4-dimethylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3847050
(5Z)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357280
2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126262012
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271778
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522910
(5Z)-5-[(4-bromophenyl)methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528362
3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762948
4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 75128933
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile (CID 122713961) is 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is Cc1ccc(N2C(=O)/C(=C/c3ccc(C#N)cc3)SC2=S)c(C)c1.
What is the InChIKey of 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
The InChIKey is MVRPZGBXTZDOHT-YVLHZVERSA-N. The full InChI is InChI=1S/C19H14N2OS2/c1-12-3-8-16(13(2)9-12)21-18(22)17(24-19(21)23)10-14-4-6-15(11-20)7-5-14/h3-10H,1-2H3/b17-10-.
What are the key properties of 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile?
4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile has a molecular weight of 350.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is sourced from PubChem (CID 122713961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).