2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C21H14FN3O3S — CID 8653117

IUPAC2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(F)cc3)c2=O)cc1OC
InChIInChI=1S/C21H14FN3O3S/c1-27-17-8-3-13(9-18(17)28-2)10-19-20(26)25(16-6-4-15(22)5-7-16)21(29-19)14(11-23)12-24/h3-10H,1-2H3/b19-10-
InChIKeySDAJVNJWYHQFEM-GRSHGNNSSA-N
MW407.43 g/mol
LogP2.08
Rot. Bonds4

About 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8653117) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID8653117
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(F)cc3)c2=O)cc1OC
InChIInChI=1S/C21H14FN3O3S/c1-27-17-8-3-13(9-18(17)28-2)10-19-20(26)25(16-6-4-15(22)5-7-16)21(29-19)14(11-23)12-24/h3-10H,1-2H3/b19-10-
InChIKeySDAJVNJWYHQFEM-GRSHGNNSSA-N
XLogP2.08
TPSA88.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
CID 3846846
2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 6535190
2-[(5E)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653272
2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 86775998
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[(5E)-5-[(2,4-difluorophenyl)methylidene]-3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8863174
(2E)-2-[(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2341100
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
2-[(5Z)-3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653517
2-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652961
2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8863140
(2Z)-2-cyano-N-(2-methoxyphenyl)-2-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 2068629

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8653117) is 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is COc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(F)cc3)c2=O)cc1OC.
What is the InChIKey of 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is SDAJVNJWYHQFEM-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c1-27-17-8-3-13(9-18(17)28-2)10-19-20(26)25(16-6-4-15(22)5-7-16)21(29-19)14(11-23)12-24/h3-10H,1-2H3/b19-10-.
What are the key properties of 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 407.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8653117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).