2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H12ClN3O2S — CID 9393716

IUPAC2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Oc3ccc(Cl)cc3)c2)c1=O
InChIInChI=1S/C20H12ClN3O2S/c1-24-19(25)18(27-20(24)14(11-22)12-23)10-13-3-2-4-17(9-13)26-16-7-5-15(21)6-8-16/h2-10H,1H3/b18-10+
InChIKeyYUKWDHFLSALEHP-VCHYOVAHSA-N
MW393.86 g/mol
LogP2.92
Rot. Bonds3

About 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 9393716) has the molecular formula C20H12ClN3O2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID9393716
Molecular FormulaC20H12ClN3O2S
Molecular Weight393.86 g/mol
Exact Mass393.03
IUPAC Name2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCn1c(=C(C#N)C#N)s/c(=C/c2cccc(Oc3ccc(Cl)cc3)c2)c1=O
InChIInChI=1S/C20H12ClN3O2S/c1-24-19(25)18(27-20(24)14(11-22)12-23)10-13-3-2-4-17(9-13)26-16-7-5-15(21)6-8-16/h2-10H,1H3/b18-10+
InChIKeyYUKWDHFLSALEHP-VCHYOVAHSA-N
XLogP2.92
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5E)-5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 94626471
2-[5-[(4-fluoro-3-thiophen-2-ylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 91941304
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
2-[(5E)-5-[(3-bromophenyl)methylidene]-2-(dicyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl-dimethylazanium
CID 9393898
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653160
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8863140
2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4877980
(2Z)-2-[(5Z)-5-[[3-[(E)-[(2Z)-2-(cyanomethylidene)-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 8829379
2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652798

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 9393716) is 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cn1c(=C(C#N)C#N)s/c(=C/c2cccc(Oc3ccc(Cl)cc3)c2)c1=O.
What is the InChIKey of 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is YUKWDHFLSALEHP-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H12ClN3O2S/c1-24-19(25)18(27-20(24)14(11-22)12-23)10-13-3-2-4-17(9-13)26-16-7-5-15(21)6-8-16/h2-10H,1H3/b18-10+.
What are the key properties of 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 393.86 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-(4-chlorophenoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 9393716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).