2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

C24H17F3N2O2S — CID 117087910

IUPAC2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)c1cccc(-c2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)c1
InChIInChI=1S/C24H17F3N2O2S/c1-14(30)16-5-3-6-18(11-16)23-29-20-9-8-17(12-21(20)32-23)22(31)28-13-15-4-2-7-19(10-15)24(25,26)27/h2-12H,13H2,1H3,(H,28,31)
InChIKeySWNOCJRZYMGQPI-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.11
Rot. Bonds5

About 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117087910) has the molecular formula C24H17F3N2O2S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117087910
Molecular FormulaC24H17F3N2O2S
Molecular Weight454.47 g/mol
Exact Mass454.10
IUPAC Name2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)c1cccc(-c2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)c1
InChIInChI=1S/C24H17F3N2O2S/c1-14(30)16-5-3-6-18(11-16)23-29-20-9-8-17(12-21(20)32-23)22(31)28-13-15-4-2-7-19(10-15)24(25,26)27/h2-12H,13H2,1H3,(H,28,31)
InChIKeySWNOCJRZYMGQPI-UHFFFAOYSA-N
XLogP6.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117090418
2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117092751
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide
CID 164874975
2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117088351
3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane
CID 143888865
1-[3-[4-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]phenyl]ethanone
CID 117086963
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 117087910) is 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is CC(=O)c1cccc(-c2nc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3s2)c1.
What is the InChIKey of 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is SWNOCJRZYMGQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2S/c1-14(30)16-5-3-6-18(11-16)23-29-20-9-8-17(12-21(20)32-23)22(31)28-13-15-4-2-7-19(10-15)24(25,26)27/h2-12H,13H2,1H3,(H,28,31).
What are the key properties of 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117087910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).