N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C17H13F3N4OS — CID 162643853

IUPACN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)Oc1ccc2nc(N/N=C3\CCCc4cccnc43)sc2c1
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)25-11-6-7-12-14(9-11)26-16(22-12)24-23-13-5-1-3-10-4-2-8-21-15(10)13/h2,4,6-9H,1,3,5H2,(H,22,24)/b23-13+
InChIKeyHIXXYBZABVGXDK-YDZHTSKRSA-N
MW378.38 g/mol
LogP4.74
Rot. Bonds3

About N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 162643853) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID162643853
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)Oc1ccc2nc(N/N=C3\CCCc4cccnc43)sc2c1
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)25-11-6-7-12-14(9-11)26-16(22-12)24-23-13-5-1-3-10-4-2-8-21-15(10)13/h2,4,6-9H,1,3,5H2,(H,22,24)/b23-13+
InChIKeyHIXXYBZABVGXDK-YDZHTSKRSA-N
XLogP4.74
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

6-Methoxy-N-(3-pyridinylmethyl)-2-benzothiazolamine
CID 834526
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 162671394
6-methoxy-N-(4-(pyridin-4-yl)thiazol-2-yl)benzo[d]thiazol-2-amine
CID 7086347
6-(2-methoxyethoxy)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 122463269
6-[(2-amino-4-pyridinyl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135157043
N-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,3-benzothiazol-2-amine
CID 135157068
6-Methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006266
6-Methoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006267
6-Ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006268
6-Ethoxy-3-(quinolin-8-ylmethyl)-1,3-benzothiazol-3-ium-2-amine bromide
CID 12006273
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-tritio-N-(tritritiomethyl)pyridin-2-amine
CID 54579968
N-[(E)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3-benzothiazol-2-amine
CID 162667923

Frequently Asked Questions

What is the IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 162643853) is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is FC(F)(F)Oc1ccc2nc(N/N=C3\CCCc4cccnc43)sc2c1.
What is the InChIKey of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is HIXXYBZABVGXDK-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c18-17(19,20)25-11-6-7-12-14(9-11)26-16(22-12)24-23-13-5-1-3-10-4-2-8-21-15(10)13/h2,4,6-9H,1,3,5H2,(H,22,24)/b23-13+.
What are the key properties of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 378.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162643853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).