2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile

C18H13FN2O2S2 — CID 22911767

IUPAC2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2sc(CC#N)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FN2O2S2/c1-25(22,23)15-8-4-13(5-9-15)18-17(21-16(24-18)10-11-20)12-2-6-14(19)7-3-12/h2-9H,10H2,1H3
InChIKeyWYEGNTCQPRBFDR-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.09
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 22911767) has the molecular formula C18H13FN2O2S2 and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID22911767
Molecular FormulaC18H13FN2O2S2
Molecular Weight372.45 g/mol
Exact Mass372.04
IUPAC Name2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2sc(CC#N)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FN2O2S2/c1-25(22,23)15-8-4-13(5-9-15)18-17(21-16(24-18)10-11-20)12-2-6-14(19)7-3-12/h2-9H,10H2,1H3
InChIKeyWYEGNTCQPRBFDR-UHFFFAOYSA-N
XLogP4.09
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 22911767) is 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile is CS(=O)(=O)c1ccc(-c2sc(CC#N)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is WYEGNTCQPRBFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S2/c1-25(22,23)15-8-4-13(5-9-15)18-17(21-16(24-18)10-11-20)12-2-6-14(19)7-3-12/h2-9H,10H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 372.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 22911767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).