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

C20H13ClN2O3S — CID 9037138

IUPAC2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=c2/s/c(=C/C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1
InChIInChI=1S/C20H13ClN2O3S/c21-15-5-3-14(4-6-15)17(24)12-19-23-20(25)18(27-19)11-13-1-7-16(8-2-13)26-10-9-22/h1-8,11-12H,10H2,(H,23,25)/b18-11+,19-12+
InChIKeyMCFWZIJOYGZRLF-GDAWTGGTSA-N
MW396.86 g/mol
LogP2.48
Rot. Bonds5

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

2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 9037138) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID9037138
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Name2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=c2/s/c(=C/C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1
InChIInChI=1S/C20H13ClN2O3S/c21-15-5-3-14(4-6-15)17(24)12-19-23-20(25)18(27-19)11-13-1-7-16(8-2-13)26-10-9-22/h1-8,11-12H,10H2,(H,23,25)/b18-11+,19-12+
InChIKeyMCFWZIJOYGZRLF-GDAWTGGTSA-N
XLogP2.48
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z)-5-{4-[(4-chlorobenzyl)oxy]benzylidene}-4-hydroxy-1,3-thiazol-2(5H)-one
CID 1912323
(E)-5-(4-((4-chlorobenzyl)oxy)benzylidene)thiazolidine-2,4-dione
CID 1912322
(4-(3-(4-Chlorophenyl)-3-oxo-1-propenyl)phenoxy)acetonitrile
CID 5467693
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350416
{3-[2-(4-Chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)methylidene-4-oxothiazolidin-2-ylidene}acetonitrile
CID 129706782
(2Z,5Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 7945943
(2E,5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8829802
(2Z,5Z)-2-[2-(2-chlorophenyl)-2-oxoethylidene]-5-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 8831784
(2Z,5Z)-2-[2-(2-chlorophenyl)-2-oxoethylidene]-5-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 8831794
(2Z,5Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-5-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 8832447
(2Z,5Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-5-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 8832453
(2Z,5Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9037137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 9037138) is 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=c2/s/c(=C/C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is MCFWZIJOYGZRLF-GDAWTGGTSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c21-15-5-3-14(4-6-15)17(24)12-19-23-20(25)18(27-19)11-13-1-7-16(8-2-13)26-10-9-22/h1-8,11-12H,10H2,(H,23,25)/b18-11+,19-12+.
What are the key properties of 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 396.86 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(2E)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9037138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).