3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile

C25H16FN3O3S — CID 74444055

IUPAC3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
SMILESCOc1cccc(-n2c(=C(C#N)C(=O)c3ccc(F)cc3)sc(=Cc3ccccn3)c2=O)c1
InChIInChI=1S/C25H16FN3O3S/c1-32-20-7-4-6-19(14-20)29-24(31)22(13-18-5-2-3-12-28-18)33-25(29)21(15-27)23(30)16-8-10-17(26)11-9-16/h2-14H,1H3
InChIKeyKACCCUXDANWPFM-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.83
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile

3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (PubChem CID 74444055) has the molecular formula C25H16FN3O3S and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
PubChem CID74444055
Molecular FormulaC25H16FN3O3S
Molecular Weight457.49 g/mol
Exact Mass457.09
IUPAC Name3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
SMILESCOc1cccc(-n2c(=C(C#N)C(=O)c3ccc(F)cc3)sc(=Cc3ccccn3)c2=O)c1
InChIInChI=1S/C25H16FN3O3S/c1-32-20-7-4-6-19(14-20)29-24(31)22(13-18-5-2-3-12-28-18)33-25(29)21(15-27)23(30)16-8-10-17(26)11-9-16/h2-14H,1H3
InChIKeyKACCCUXDANWPFM-UHFFFAOYSA-N
XLogP2.83
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (CID 74444055) is 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is COc1cccc(-n2c(=C(C#N)C(=O)c3ccc(F)cc3)sc(=Cc3ccccn3)c2=O)c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?
The InChIKey is KACCCUXDANWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O3S/c1-32-20-7-4-6-19(14-20)29-24(31)22(13-18-5-2-3-12-28-18)33-25(29)21(15-27)23(30)16-8-10-17(26)11-9-16/h2-14H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?
3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile has a molecular weight of 457.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 74444055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).