3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile

C19H12F3N5S — CID 75398496

IUPAC3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(CNc3nc4cc(C(F)(F)F)ccc4s3)[nH]2)c1
InChIInChI=1S/C19H12F3N5S/c20-19(21,22)13-4-5-16-14(7-13)27-18(28-16)25-10-17-24-9-15(26-17)12-3-1-2-11(6-12)8-23/h1-7,9H,10H2,(H,24,26)(H,25,27)
InChIKeyPQTXBRCVLQWQDY-UHFFFAOYSA-N
MW399.40 g/mol
LogP5.19
Rot. Bonds4

About 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile

3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 75398496) has the molecular formula C19H12F3N5S and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile
PubChem CID75398496
Molecular FormulaC19H12F3N5S
Molecular Weight399.40 g/mol
Exact Mass399.08
IUPAC Name3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(CNc3nc4cc(C(F)(F)F)ccc4s3)[nH]2)c1
InChIInChI=1S/C19H12F3N5S/c20-19(21,22)13-4-5-16-14(7-13)27-18(28-16)25-10-17-24-9-15(26-17)12-3-1-2-11(6-12)8-23/h1-7,9H,10H2,(H,24,26)(H,25,27)
InChIKeyPQTXBRCVLQWQDY-UHFFFAOYSA-N
XLogP5.19
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile
CID 46703462
N-{4-[2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-1,3-benzothiazol-2-amine
CID 9842708
Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-imidazol-1-yl-propyl)-phenyl]-amine
CID 9870337
1,3-benzothiazol-2-yl(2-{[2-(1H-imidazol-4-yl)ethyl]amino}-4-pyrimidinyl)acetonitrile
CID 10269964
N-isopropyl-6-(4-phenyl-1H-imidazol-5-yl)benzo[d]thiazol-2-amine
CID 44448075
6-(4-(2-fluorophenyl)-1H-imidazol-5-yl)-N-isopropylbenzo[d]thiazol-2-amine
CID 44448085
N-(R)-sec-butyl-6-(4-(2-fluorophenyl)-1H-imidazol-5-yl)benzo[d]thiazol-2-amine
CID 44448091
N-(3-(benzo[d]thiazol-2-yl)phenyl)-9H-purin-6-amine
CID 44565016
3-[5-Imidazol-1-yl-2-(pyridin-3-ylamino)-thiazol-4-yl]-benzonitrile
CID 10132256
3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]benzonitrile
CID 44413471
N-[(2S)-butan-2-yl]-6-[5-(2-fluorophenyl)-1H-imidazol-4-yl]-1,3-benzothiazol-2-amine
CID 44448092
7-(1H-imidazol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541278

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile (CID 75398496) is 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile is N#Cc1cccc(-c2cnc(CNc3nc4cc(C(F)(F)F)ccc4s3)[nH]2)c1.
What is the InChIKey of 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile?
The InChIKey is PQTXBRCVLQWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5S/c20-19(21,22)13-4-5-16-14(7-13)27-18(28-16)25-10-17-24-9-15(26-17)12-3-1-2-11(6-12)8-23/h1-7,9H,10H2,(H,24,26)(H,25,27).
What are the key properties of 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile?
3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 399.40 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 75398496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).