2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

C23H17F3N4O2S — CID 25151133

IUPAC2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C23H17F3N4O2S/c1-12-5-7-16(28-20(31)13-3-2-4-15(9-13)23(24,25)26)11-18(12)29-21(32)14-6-8-17-19(10-14)33-22(27)30-17/h2-11H,1H3,(H2,27,30)(H,28,31)(H,29,32)
InChIKeyDTJCCCLCHIYDDU-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.71
Rot. Bonds4

About 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 25151133) has the molecular formula C23H17F3N4O2S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID25151133
Molecular FormulaC23H17F3N4O2S
Molecular Weight470.48 g/mol
Exact Mass470.10
IUPAC Name2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C23H17F3N4O2S/c1-12-5-7-16(28-20(31)13-3-2-4-15(9-13)23(24,25)26)11-18(12)29-21(32)14-6-8-17-19(10-14)33-22(27)30-17/h2-11H,1H3,(H2,27,30)(H,28,31)(H,29,32)
InChIKeyDTJCCCLCHIYDDU-UHFFFAOYSA-N
XLogP5.71
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 89230533
2-amino-N-(3,4-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60636051
2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151331
N-(2-amino-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 50882009
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-phenylethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
CID 89230692
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
2-amino-N-(4-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60636089
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
2-amino-N-(3,4-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60635776
N-(2-propyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30152590
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 25151133) is 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is DTJCCCLCHIYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S/c1-12-5-7-16(28-20(31)13-3-2-4-15(9-13)23(24,25)26)11-18(12)29-21(32)14-6-8-17-19(10-14)33-22(27)30-17/h2-11H,1H3,(H2,27,30)(H,28,31)(H,29,32).
What are the key properties of 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 25151133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).