2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

C13H9FN2OS — CID 2805287

IUPAC2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C13H9FN2OS/c1-8(17)11(6-15)13-16-12(7-18-13)9-2-4-10(14)5-3-9/h2-5,7,11H,1H3
InChIKeyXEFOVHPRTVBCAR-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.15
Rot. Bonds3

About 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (PubChem CID 2805287) has the molecular formula C13H9FN2OS and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
PubChem CID2805287
Molecular FormulaC13H9FN2OS
Molecular Weight260.29 g/mol
Exact Mass260.04
IUPAC Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
SMILESCC(=O)C(C#N)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C13H9FN2OS/c1-8(17)11(6-15)13-16-12(7-18-13)9-2-4-10(14)5-3-9/h2-5,7,11H,1H3
InChIKeyXEFOVHPRTVBCAR-UHFFFAOYSA-N
XLogP3.15
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 584377
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CID 604819
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CID 1079159
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CID 223844
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CID 135458240
CID 135458240
CID 713364
CID 713364
CID 712446
CID 712446
CID 716353
CID 716353
CID 737186
CID 737186
CID 2503365
CID 2503365
CID 2801239
CID 2801239
CID 704539
CID 704539

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile (CID 2805287) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is CC(=O)C(C#N)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
The InChIKey is XEFOVHPRTVBCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2OS/c1-8(17)11(6-15)13-16-12(7-18-13)9-2-4-10(14)5-3-9/h2-5,7,11H,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile?
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile has a molecular weight of 260.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile is sourced from PubChem (CID 2805287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).