2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile

C22H14F2N2OS — CID 167813675

IUPAC2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C22H14F2N2OS/c23-16-7-8-19(24)17(10-16)20-12-28-22(26-20)18(11-25)21(27)15-6-5-13-3-1-2-4-14(13)9-15/h1,3,5-10,12,18H,2,4H2
InChIKeyZQPWVSKGWZNZGO-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.54
Rot. Bonds4

About 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile

2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile (PubChem CID 167813675) has the molecular formula C22H14F2N2OS and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile
PubChem CID167813675
Molecular FormulaC22H14F2N2OS
Molecular Weight392.43 g/mol
Exact Mass392.08
IUPAC Name2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C22H14F2N2OS/c23-16-7-8-19(24)17(10-16)20-12-28-22(26-20)18(11-25)21(27)15-6-5-13-3-1-2-4-14(13)9-15/h1,3,5-10,12,18H,2,4H2
InChIKeyZQPWVSKGWZNZGO-UHFFFAOYSA-N
XLogP5.54
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile (CID 167813675) is 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2cc(F)ccc2F)cs1.
What is the InChIKey of 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile?
The InChIKey is ZQPWVSKGWZNZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2OS/c23-16-7-8-19(24)17(10-16)20-12-28-22(26-20)18(11-25)21(27)15-6-5-13-3-1-2-4-14(13)9-15/h1,3,5-10,12,18H,2,4H2.
What are the key properties of 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile?
2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile has a molecular weight of 392.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(7,8-dihydronaphthalen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 167813675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).