N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide

C15H9F3N2OS — CID 685913

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C(F)(F)F
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)14(21)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H,19,21)
InChIKeyYJRNLSYFJPRKEE-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.46
Rot. Bonds2

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 685913) has the molecular formula C15H9F3N2OS and a molecular weight of 322.31 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID685913
Molecular FormulaC15H9F3N2OS
Molecular Weight322.31 g/mol
Exact Mass322.04
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C(F)(F)F
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)14(21)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H,19,21)
InChIKeyYJRNLSYFJPRKEE-UHFFFAOYSA-N
XLogP4.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide (CID 685913) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is YJRNLSYFJPRKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2OS/c16-15(17,18)14(21)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H,19,21).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 322.31 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 685913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).