2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

C25H18F3N5OS — CID 117088351

IUPAC2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(Nc3ccc(-n4ccnc4)cc3)sc2c1
InChIInChI=1S/C25H18F3N5OS/c26-25(27,28)18-3-1-2-16(12-18)14-30-23(34)17-4-9-21-22(13-17)35-24(32-21)31-19-5-7-20(8-6-19)33-11-10-29-15-33/h1-13,15H,14H2,(H,30,34)(H,31,32)
InChIKeyLWIHZPPTMBUPOK-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.17
Rot. Bonds6

About 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide

2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117088351) has the molecular formula C25H18F3N5OS and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117088351
Molecular FormulaC25H18F3N5OS
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(Nc3ccc(-n4ccnc4)cc3)sc2c1
InChIInChI=1S/C25H18F3N5OS/c26-25(27,28)18-3-1-2-16(12-18)14-30-23(34)17-4-9-21-22(13-17)35-24(32-21)31-19-5-7-20(8-6-19)33-11-10-29-15-33/h1-13,15H,14H2,(H,30,34)(H,31,32)
InChIKeyLWIHZPPTMBUPOK-UHFFFAOYSA-N
XLogP6.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117092751
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117087910
2-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117090418
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
N-(1,3-benzothiazol-2-yl)-4-imidazol-1-ylbenzamide
CID 31533716
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-[(4-imidazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 53159079
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082

Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 117088351) is 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(Nc3ccc(-n4ccnc4)cc3)sc2c1.
What is the InChIKey of 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LWIHZPPTMBUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5OS/c26-25(27,28)18-3-1-2-16(12-18)14-30-23(34)17-4-9-21-22(13-17)35-24(32-21)31-19-5-7-20(8-6-19)33-11-10-29-15-33/h1-13,15H,14H2,(H,30,34)(H,31,32).
What are the key properties of 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117088351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).