2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide

C23H17F3N2O2S — CID 58342024

IUPAC2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc(OC(F)(F)F)ccc4C)cc3)sc2c1
InChIInChI=1S/C23H17F3N2O2S/c1-13-3-10-19-20(11-13)31-22(28-19)15-5-7-16(8-6-15)27-21(29)18-12-17(9-4-14(18)2)30-23(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeyUEMGNAPZOUNXQR-UHFFFAOYSA-N
MW442.46 g/mol
LogP6.73
Rot. Bonds4

About 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide

2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide (PubChem CID 58342024) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide
PubChem CID58342024
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc(OC(F)(F)F)ccc4C)cc3)sc2c1
InChIInChI=1S/C23H17F3N2O2S/c1-13-3-10-19-20(11-13)31-22(28-19)15-5-7-16(8-6-15)27-21(29)18-12-17(9-4-14(18)2)30-23(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeyUEMGNAPZOUNXQR-UHFFFAOYSA-N
XLogP6.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide (CID 58342024) is 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cc(OC(F)(F)F)ccc4C)cc3)sc2c1.
What is the InChIKey of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is UEMGNAPZOUNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-13-3-10-19-20(11-13)31-22(28-19)15-5-7-16(8-6-15)27-21(29)18-12-17(9-4-14(18)2)30-23(24,25)26/h3-12H,1-2H3,(H,27,29).
What are the key properties of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 442.46 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58342024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).