2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile

C24H15FN2O2S2 — CID 5140180

IUPAC2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
SMILESCc1ccc(C=c2sc(=C(C#N)C(=O)c3ccccc3)n(-c3ccc(F)cc3)c2=O)s1
InChIInChI=1S/C24H15FN2O2S2/c1-15-7-12-19(30-15)13-21-23(29)27(18-10-8-17(25)9-11-18)24(31-21)20(14-26)22(28)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyWBESNENYKUOKLW-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.79
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile

2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile (PubChem CID 5140180) has the molecular formula C24H15FN2O2S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
PubChem CID5140180
Molecular FormulaC24H15FN2O2S2
Molecular Weight446.53 g/mol
Exact Mass446.06
IUPAC Name2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
SMILESCc1ccc(C=c2sc(=C(C#N)C(=O)c3ccccc3)n(-c3ccc(F)cc3)c2=O)s1
InChIInChI=1S/C24H15FN2O2S2/c1-15-7-12-19(30-15)13-21-23(29)27(18-10-8-17(25)9-11-18)24(31-21)20(14-26)22(28)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyWBESNENYKUOKLW-UHFFFAOYSA-N
XLogP3.79
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 74444055
(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-[(3,4-dichlorophenyl)methylidene]-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 2401731
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 5107677
(2Z)-2-cyano-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 8653048
(2Z)-2-[(5Z)-3-(4-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 8653150
3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 5059858
2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(2-methoxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 3453406
(2Z)-2-cyano-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(3-methoxyphenyl)acetamide
CID 2019956
2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
CID 3846846
2-[(5E)-3-(2-ethylphenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862370
(2Z)-2-cyano-2-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 2009080

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile (CID 5140180) is 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is Cc1ccc(C=c2sc(=C(C#N)C(=O)c3ccccc3)n(-c3ccc(F)cc3)c2=O)s1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
The InChIKey is WBESNENYKUOKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN2O2S2/c1-15-7-12-19(30-15)13-21-23(29)27(18-10-8-17(25)9-11-18)24(31-21)20(14-26)22(28)16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile?
2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile has a molecular weight of 446.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 5140180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).