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

C26H20N2O3S2 — CID 73369944

IUPAC2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H20N2O3S2/c1-30-23-13-19(11-12-22(23)31-17-21-10-6-5-9-20(21)15-27)14-24-25(29)28(26(32)33-24)16-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3
InChIKeyQTLQODGSHCYKLX-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.55
Rot. Bonds7

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

2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 73369944) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID73369944
Molecular FormulaC26H20N2O3S2
Molecular Weight472.59 g/mol
Exact Mass472.09
IUPAC Name2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H20N2O3S2/c1-30-23-13-19(11-12-22(23)31-17-21-10-6-5-9-20(21)15-27)14-24-25(29)28(26(32)33-24)16-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3
InChIKeyQTLQODGSHCYKLX-UHFFFAOYSA-N
XLogP5.55
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126357167
2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3975664
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910621
2-[[4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126185561
2-[[4-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126345275
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126352528
(5E)-3-benzyl-5-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773053
4-chloro-N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126341839

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 73369944) is 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is QTLQODGSHCYKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S2/c1-30-23-13-19(11-12-22(23)31-17-21-10-6-5-9-20(21)15-27)14-24-25(29)28(26(32)33-24)16-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3.
What are the key properties of 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 472.59 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 73369944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).