(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C20H20Cl2N2O3S — CID 2109931

IUPAC(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOCCn1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C20H20Cl2N2O3S/c1-20(2,3)17(25)14(11-23)19-24(7-8-27-4)18(26)16(28-19)9-12-5-6-13(21)10-15(12)22/h5-6,9-10H,7-8H2,1-4H3/b16-9+,19-14-
InChIKeyWBQJRRQZOCHGIL-MCJAUHPKSA-N
MW439.36 g/mol
LogP2.98
Rot. Bonds5

About (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2109931) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID2109931
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC Name(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOCCn1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C20H20Cl2N2O3S/c1-20(2,3)17(25)14(11-23)19-24(7-8-27-4)18(26)16(28-19)9-12-5-6-13(21)10-15(12)22/h5-6,9-10H,7-8H2,1-4H3/b16-9+,19-14-
InChIKeyWBQJRRQZOCHGIL-MCJAUHPKSA-N
XLogP2.98
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile with MolForge

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Related Compounds

(2Z)-2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2406463
(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2374780
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 3453406
(2E)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2372012
(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2374837
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methoxypropyl)acetamide
CID 2374787
(2Z)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2411094
2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 4039007
(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-(4-propylphenyl)propanenitrile
CID 6160883
(2E)-2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2395223
methyl 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2372099
4-[[(2Z)-2-[(5E)-5-[(4-acetamidophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetyl]amino]benzoic acid
CID 2443884

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2109931) is (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is COCCn1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is WBQJRRQZOCHGIL-MCJAUHPKSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c1-20(2,3)17(25)14(11-23)19-24(7-8-27-4)18(26)16(28-19)9-12-5-6-13(21)10-15(12)22/h5-6,9-10H,7-8H2,1-4H3/b16-9+,19-14-.
What are the key properties of (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 439.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2109931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).