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

C21H18N2O4S2 — CID 18772547

IUPAC2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC#N
InChIInChI=1S/C21H18N2O4S2/c1-3-26-18-12-14(8-9-17(18)27-11-10-22)13-19-20(24)23(21(28)29-19)15-6-4-5-7-16(15)25-2/h4-9,12-13H,3,11H2,1-2H3/b19-13+
InChIKeyCGMUONFVBFKORF-CPNJWEJPSA-N
MW426.52 g/mol
LogP4.40
Rot. Bonds7

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

2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 18772547) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID18772547
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC#N
InChIInChI=1S/C21H18N2O4S2/c1-3-26-18-12-14(8-9-17(18)27-11-10-22)13-19-20(24)23(21(28)29-19)15-6-4-5-7-16(15)25-2/h4-9,12-13H,3,11H2,1-2H3/b19-13+
InChIKeyCGMUONFVBFKORF-CPNJWEJPSA-N
XLogP4.40
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354271
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
3-(2-ethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414452
(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
CID 126335933
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349832
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136286
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346012
2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
CID 2719469
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3433770
(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351936

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 18772547) is 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is CGMUONFVBFKORF-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-3-26-18-12-14(8-9-17(18)27-11-10-22)13-19-20(24)23(21(28)29-19)15-6-4-5-7-16(15)25-2/h4-9,12-13H,3,11H2,1-2H3/b19-13+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 426.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 18772547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).