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

C11H6N2OS2 — CID 1241451

IUPAC4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C11H6N2OS2/c12-6-8-3-1-7(2-4-8)5-9-10(14)13-11(15)16-9/h1-5H,(H,13,14,15)/b9-5-
InChIKeyKQZYUFUWQRAWLE-UITAMQMPSA-N
MW246.32 g/mol
LogP2.05
Rot. Bonds1

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

4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile (PubChem CID 1241451) has the molecular formula C11H6N2OS2 and a molecular weight of 246.32 g/mol. Its IUPAC name is 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
PubChem CID1241451
Molecular FormulaC11H6N2OS2
Molecular Weight246.32 g/mol
Exact Mass245.99
IUPAC Name4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C11H6N2OS2/c12-6-8-3-1-7(2-4-8)5-9-10(14)13-11(15)16-9/h1-5H,(H,13,14,15)/b9-5-
InChIKeyKQZYUFUWQRAWLE-UITAMQMPSA-N
XLogP2.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

5-Benzylidenerhodanine
CID 1273210
5-(4-Ethylbenzylidene)-2-thioxothiazolidin-4-one
CID 1271002
5-(4-Fluorobenzylidene)rhodanine
CID 1207359
(5Z)-5-[4-(propan-2-yl)benzylidene]-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1377581
(5E)-2-mercapto-5-(2-methylbenzylidene)-1,3-thiazol-4(5H)-one
CID 2302247
5-[(4-Ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844975
(5E)-5-(4-fluorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one
CID 3034572
(5Z)-5-(3-fluorobenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1619396
(Z)-3-(4-methylphenyl)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]prop-2-enenitrile
CID 76310013
5-((2E)-3-phenylprop-2-enylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1270356
(5Z)-5-(4-ethylbenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1271003
(5E)-5-benzylidene-2-mercapto-1,3-thiazol-4(5H)-one
CID 1273209

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile (CID 1241451) is 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is N#Cc1ccc(/C=C2\SC(=S)NC2=O)cc1.
What is the InChIKey of 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The InChIKey is KQZYUFUWQRAWLE-UITAMQMPSA-N. The full InChI is InChI=1S/C11H6N2OS2/c12-6-8-3-1-7(2-4-8)5-9-10(14)13-11(15)16-9/h1-5H,(H,13,14,15)/b9-5-.
What are the key properties of 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile has a molecular weight of 246.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is sourced from PubChem (CID 1241451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).