3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile

C18H10F3N3OS — CID 10044852

IUPAC3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C18H10F3N3OS/c19-18(20,21)14-7-2-1-6-13(14)16(25)15-10-23-17(26-15)24-12-5-3-4-11(8-12)9-22/h1-8,10H,(H,23,24)
InChIKeyRBQKYBPWMXOKNC-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.01
Rot. Bonds4

About 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile

3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 10044852) has the molecular formula C18H10F3N3OS and a molecular weight of 373.36 g/mol. Its IUPAC name is 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID10044852
Molecular FormulaC18H10F3N3OS
Molecular Weight373.36 g/mol
Exact Mass373.05
IUPAC Name3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)c1
InChIInChI=1S/C18H10F3N3OS/c19-18(20,21)14-7-2-1-6-13(14)16(25)15-10-23-17(26-15)24-12-5-3-4-11(8-12)9-22/h1-8,10H,(H,23,24)
InChIKeyRBQKYBPWMXOKNC-UHFFFAOYSA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile (CID 10044852) is 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2ncc(C(=O)c3ccccc3C(F)(F)F)s2)c1.
What is the InChIKey of 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is RBQKYBPWMXOKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3OS/c19-18(20,21)14-7-2-1-6-13(14)16(25)15-10-23-17(26-15)24-12-5-3-4-11(8-12)9-22/h1-8,10H,(H,23,24).
What are the key properties of 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile?
3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 373.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 10044852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).