N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C19H15F3N4S — CID 133318037

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NCc3ccc(Cn4ccnc4)cc3)nc2c1
InChIInChI=1S/C19H15F3N4S/c20-19(21,22)15-5-6-17-16(9-15)25-18(27-17)24-10-13-1-3-14(4-2-13)11-26-8-7-23-12-26/h1-9,12H,10-11H2,(H,24,25)
InChIKeyXDEWUNKRCXAVBL-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.17
Rot. Bonds5

About N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 133318037) has the molecular formula C19H15F3N4S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID133318037
Molecular FormulaC19H15F3N4S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2sc(NCc3ccc(Cn4ccnc4)cc3)nc2c1
InChIInChI=1S/C19H15F3N4S/c20-19(21,22)15-5-6-17-16(9-15)25-18(27-17)24-10-13-1-3-14(4-2-13)11-26-8-7-23-12-26/h1-9,12H,10-11H2,(H,24,25)
InChIKeyXDEWUNKRCXAVBL-UHFFFAOYSA-N
XLogP5.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 133318037) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1ccc2sc(NCc3ccc(Cn4ccnc4)cc3)nc2c1.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is XDEWUNKRCXAVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4S/c20-19(21,22)15-5-6-17-16(9-15)25-18(27-17)24-10-13-1-3-14(4-2-13)11-26-8-7-23-12-26/h1-9,12H,10-11H2,(H,24,25).
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 388.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 133318037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).