(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile

C12H8N2OS2 — CID 121003215

IUPAC(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
SMILESN#C/C=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H8N2OS2/c13-7-6-10-11(15)14(12(16)17-10)8-9-4-2-1-3-5-9/h1-6H,8H2/b10-6-
InChIKeyQKLQLGFEAHLRDP-POHAHGRESA-N
MW260.34 g/mol
LogP2.45
Rot. Bonds2

About (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile

(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile (PubChem CID 121003215) has the molecular formula C12H8N2OS2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
PubChem CID121003215
Molecular FormulaC12H8N2OS2
Molecular Weight260.34 g/mol
Exact Mass260.01
IUPAC Name(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
SMILESN#C/C=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H8N2OS2/c13-7-6-10-11(15)14(12(16)17-10)8-9-4-2-1-3-5-9/h1-6H,8H2/b10-6-
InChIKeyQKLQLGFEAHLRDP-POHAHGRESA-N
XLogP2.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-benzyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268875
(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262136
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile (CID 121003215) is (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile is N#C/C=C1\SC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile?
The InChIKey is QKLQLGFEAHLRDP-POHAHGRESA-N. The full InChI is InChI=1S/C12H8N2OS2/c13-7-6-10-11(15)14(12(16)17-10)8-9-4-2-1-3-5-9/h1-6H,8H2/b10-6-.
What are the key properties of (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile?
(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile is sourced from PubChem (CID 121003215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).