2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C20H16N2O4S2 — CID 8831515

IUPAC2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=c2\s/c(=C\C(=O)c3cccs3)n(C)c2=O)ccc1OCC#N
InChIInChI=1S/C20H16N2O4S2/c1-22-19(12-14(23)17-4-3-9-27-17)28-18(20(22)24)11-13-5-6-15(26-8-7-21)16(10-13)25-2/h3-6,9-12H,8H2,1-2H3/b18-11-,19-12-
InChIKeyIDETZKWPQOIVHP-ZAORYEFMSA-N
MW412.49 g/mol
LogP1.91
Rot. Bonds6

About 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 8831515) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID8831515
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=c2\s/c(=C\C(=O)c3cccs3)n(C)c2=O)ccc1OCC#N
InChIInChI=1S/C20H16N2O4S2/c1-22-19(12-14(23)17-4-3-9-27-17)28-18(20(22)24)11-13-5-6-15(26-8-7-21)16(10-13)25-2/h3-6,9-12H,8H2,1-2H3/b18-11-,19-12-
InChIKeyIDETZKWPQOIVHP-ZAORYEFMSA-N
XLogP1.91
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2Z,5Z)-5-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methyl-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-4-one
CID 8831529
(2Z,5E)-5-[(3-chlorophenyl)methylidene]-3-methyl-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-4-one
CID 8831442
(2Z,5Z)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-methyl-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-4-one
CID 8831524
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
(2Z,5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8831734
(2Z,5Z)-5-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methyl-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8831758
(2Z,5Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 8831598
(2Z,5E)-3-methyl-5-[(2-nitrophenyl)methylidene]-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-4-one
CID 8831420
(2Z)-2-[(5Z)-5-[(4-cyanophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
CID 8827958
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395641

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 8831515) is 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is COc1cc(/C=c2\s/c(=C\C(=O)c3cccs3)n(C)c2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is IDETZKWPQOIVHP-ZAORYEFMSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-22-19(12-14(23)17-4-3-9-27-17)28-18(20(22)24)11-13-5-6-15(26-8-7-21)16(10-13)25-2/h3-6,9-12H,8H2,1-2H3/b18-11-,19-12-.
What are the key properties of 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 412.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-[(2Z)-3-methyl-4-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 8831515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).