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

C12H8N2O2S2 — CID 2858945

IUPAC2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C12H8N2O2S2/c13-5-6-16-9-4-2-1-3-8(9)7-10-11(15)14-12(17)18-10/h1-4,7H,6H2,(H,14,15,17)
InChIKeyHHXYBQYIWVWUEL-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.08
Rot. Bonds3

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

2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 2858945) has the molecular formula C12H8N2O2S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID2858945
Molecular FormulaC12H8N2O2S2
Molecular Weight276.34 g/mol
Exact Mass276.00
IUPAC Name2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C12H8N2O2S2/c13-5-6-16-9-4-2-1-3-8(9)7-10-11(15)14-12(17)18-10/h1-4,7H,6H2,(H,14,15,17)
InChIKeyHHXYBQYIWVWUEL-UHFFFAOYSA-N
XLogP2.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6250922
(5Z)-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 16634000
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3591438
(5Z)-5-[[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278232
2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136823782
(5Z)-5-[[2-(methylaminooxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878617
5-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905174
(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946615

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (CID 2858945) is 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1C=C1SC(=S)NC1=O.
What is the InChIKey of 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is HHXYBQYIWVWUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S2/c13-5-6-16-9-4-2-1-3-8(9)7-10-11(15)14-12(17)18-10/h1-4,7H,6H2,(H,14,15,17).
What are the key properties of 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 2858945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).