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

C14H10N2OS2 — CID 51322160

IUPAC3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
SMILESC=CCN1C(=O)/C(=C/c2cccc(C#N)c2)SC1=S
InChIInChI=1S/C14H10N2OS2/c1-2-6-16-13(17)12(19-14(16)18)8-10-4-3-5-11(7-10)9-15/h2-5,7-8H,1,6H2/b12-8-
InChIKeyYJSULQAMQYORDG-WQLSENKSSA-N
MW286.38 g/mol
LogP2.95
Rot. Bonds3

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

3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile (PubChem CID 51322160) has the molecular formula C14H10N2OS2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
PubChem CID51322160
Molecular FormulaC14H10N2OS2
Molecular Weight286.38 g/mol
Exact Mass286.02
IUPAC Name3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
SMILESC=CCN1C(=O)/C(=C/c2cccc(C#N)c2)SC1=S
InChIInChI=1S/C14H10N2OS2/c1-2-6-16-13(17)12(19-14(16)18)8-10-4-3-5-11(7-10)9-15/h2-5,7-8H,1,6H2/b12-8-
InChIKeyYJSULQAMQYORDG-WQLSENKSSA-N
XLogP2.95
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-[3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 43145553
5-[[3-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906930
(5Z)-5-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345316
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904751
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
(5Z)-5-[[3-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230726
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354584
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2875442
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278521

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The IUPAC name of 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile (CID 51322160) is 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The canonical SMILES for 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is C=CCN1C(=O)/C(=C/c2cccc(C#N)c2)SC1=S.
What is the InChIKey of 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The InChIKey is YJSULQAMQYORDG-WQLSENKSSA-N. The full InChI is InChI=1S/C14H10N2OS2/c1-2-6-16-13(17)12(19-14(16)18)8-10-4-3-5-11(7-10)9-15/h2-5,7-8H,1,6H2/b12-8-.
What are the key properties of 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is sourced from PubChem (CID 51322160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).