N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride

C17H14ClF3N4OS — CID 87943934

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl
InChIInChI=1S/C17H13F3N4OS.ClH/c1-24-8-21-14-11(24)4-6-13-15(14)23-16(26-13)22-10-7-9(17(18,19)20)3-5-12(10)25-2;/h3-8H,1-2H3,(H,22,23);1H
InChIKeyVCPGKSDVNBLORI-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.38
Rot. Bonds3

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride

N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride (PubChem CID 87943934) has the molecular formula C17H14ClF3N4OS and a molecular weight of 414.84 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
PubChem CID87943934
Molecular FormulaC17H14ClF3N4OS
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl
InChIInChI=1S/C17H13F3N4OS.ClH/c1-24-8-21-14-11(24)4-6-13-15(14)23-16(26-13)22-10-7-9(17(18,19)20)3-5-12(10)25-2;/h3-8H,1-2H3,(H,22,23);1H
InChIKeyVCPGKSDVNBLORI-UHFFFAOYSA-N
XLogP5.38
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride (CID 87943934) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride is COc1ccc(C(F)(F)F)cc1Nc1nc2c(ccc3c2ncn3C)s1.Cl.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
The InChIKey is VCPGKSDVNBLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS.ClH/c1-24-8-21-14-11(24)4-6-13-15(14)23-16(26-13)22-10-7-9(17(18,19)20)3-5-12(10)25-2;/h3-8H,1-2H3,(H,22,23);1H.
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride has a molecular weight of 414.84 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 87943934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).