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

C24H19F3N2O2S — CID 58342035

IUPAC2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc(OC(F)(F)F)ccc4C)cc3C)sc2c1
InChIInChI=1S/C24H19F3N2O2S/c1-13-4-9-20-21(10-13)32-23(29-20)18-8-6-16(11-15(18)3)28-22(30)19-12-17(7-5-14(19)2)31-24(25,26)27/h4-12H,1-3H3,(H,28,30)
InChIKeyABLRIBQABIMHNH-UHFFFAOYSA-N
MW456.49 g/mol
LogP7.04
Rot. Bonds4

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

2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide (PubChem CID 58342035) has the molecular formula C24H19F3N2O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide
PubChem CID58342035
Molecular FormulaC24H19F3N2O2S
Molecular Weight456.49 g/mol
Exact Mass456.11
IUPAC Name2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc(OC(F)(F)F)ccc4C)cc3C)sc2c1
InChIInChI=1S/C24H19F3N2O2S/c1-13-4-9-20-21(10-13)32-23(29-20)18-8-6-16(11-15(18)3)28-22(30)19-12-17(7-5-14(19)2)31-24(25,26)27/h4-12H,1-3H3,(H,28,30)
InChIKeyABLRIBQABIMHNH-UHFFFAOYSA-N
XLogP7.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide (CID 58342035) is 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cc(OC(F)(F)F)ccc4C)cc3C)sc2c1.
What is the InChIKey of 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is ABLRIBQABIMHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S/c1-13-4-9-20-21(10-13)32-23(29-20)18-8-6-16(11-15(18)3)28-22(30)19-12-17(7-5-14(19)2)31-24(25,26)27/h4-12H,1-3H3,(H,28,30).
What are the key properties of 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide?
2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 456.49 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58342035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).