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

C11H7N3OS2 — CID 11529046

IUPAC4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
InChIInChI=1S/C11H7N3OS2/c12-6-8-3-1-7(2-4-8)5-9-10(15)14(13)11(16)17-9/h1-5H,13H2/b9-5-
InChIKeyNLPPSTKAYIYYEI-UITAMQMPSA-N
MW261.33 g/mol
LogP1.63
Rot. Bonds1

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

4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile (PubChem CID 11529046) has the molecular formula C11H7N3OS2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
PubChem CID11529046
Molecular FormulaC11H7N3OS2
Molecular Weight261.33 g/mol
Exact Mass261.00
IUPAC Name4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
InChIInChI=1S/C11H7N3OS2/c12-6-8-3-1-7(2-4-8)5-9-10(15)14(13)11(16)17-9/h1-5H,13H2/b9-5-
InChIKeyNLPPSTKAYIYYEI-UITAMQMPSA-N
XLogP1.63
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 1358597
N-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-acetamide
CID 1551983
5-(4-Cyanobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11682794
(Z)-3-(4-methylphenyl)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]prop-2-enenitrile
CID 76310013
3-Amino-(phenylmethylene)-2-thioxo-4-thiazolidinone
CID 99828
(5Z)-3-amino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6064166
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
CID 1241451
3-Amino-5-benzylidenerhodanine
CID 1269455
4-Thiazolidinone, 3-amino-5-(phenylmethylene)-2-thioxo-
CID 1269456
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1551982
(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
(Z)-3-(4-fluorophenyl)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]prop-2-enenitrile
CID 76324616

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile (CID 11529046) is 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is N#Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1.
What is the InChIKey of 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
The InChIKey is NLPPSTKAYIYYEI-UITAMQMPSA-N. The full InChI is InChI=1S/C11H7N3OS2/c12-6-8-3-1-7(2-4-8)5-9-10(15)14(13)11(16)17-9/h1-5H,13H2/b9-5-.
What are the key properties of 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile?
4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is sourced from PubChem (CID 11529046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).