2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide

C23H18F3N3O2S2 — CID 162217777

IUPAC2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1nc2ccc(CC(=O)c3cscn3)cc2s1
InChIInChI=1S/C23H18F3N3O2S2/c1-13(7-14-3-2-4-16(8-14)23(24,25)26)21(31)29-22-28-17-6-5-15(10-20(17)33-22)9-19(30)18-11-32-12-27-18/h2-6,8,10-13H,7,9H2,1H3,(H,28,29,31)
InChIKeyZTRXJKBBMJHFLM-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.01
Rot. Bonds7

About 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide

2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 162217777) has the molecular formula C23H18F3N3O2S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID162217777
Molecular FormulaC23H18F3N3O2S2
Molecular Weight489.54 g/mol
Exact Mass489.08
IUPAC Name2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1nc2ccc(CC(=O)c3cscn3)cc2s1
InChIInChI=1S/C23H18F3N3O2S2/c1-13(7-14-3-2-4-16(8-14)23(24,25)26)21(31)29-22-28-17-6-5-15(10-20(17)33-22)9-19(30)18-11-32-12-27-18/h2-6,8,10-13H,7,9H2,1H3,(H,28,29,31)
InChIKeyZTRXJKBBMJHFLM-UHFFFAOYSA-N
XLogP6.01
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 161033392
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776
(2S)-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146871892
N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222866
N-[4-methyl-6-[2-[3-(trifluoromethyl)phenyl]propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144348
2-[2-(2-methylpropanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247596
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide (CID 162217777) is 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide is CC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1nc2ccc(CC(=O)c3cscn3)cc2s1.
What is the InChIKey of 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZTRXJKBBMJHFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S2/c1-13(7-14-3-2-4-16(8-14)23(24,25)26)21(31)29-22-28-17-6-5-15(10-20(17)33-22)9-19(30)18-11-32-12-27-18/h2-6,8,10-13H,7,9H2,1H3,(H,28,29,31).
What are the key properties of 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?
2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 489.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 162217777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).