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

C18H18N4O2S — CID 162671394

IUPACN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(N/N=C3\CCCc4cccnc43)sc2cc1OC
InChIInChI=1S/C18H18N4O2S/c1-23-14-9-13-16(10-15(14)24-2)25-18(20-13)22-21-12-7-3-5-11-6-4-8-19-17(11)12/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,22)/b21-12+
InChIKeyWLBHSKRQFFMASC-CIAFOILYSA-N
MW354.44 g/mol
LogP3.86
Rot. Bonds4

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

N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine (PubChem CID 162671394) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
PubChem CID162671394
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(N/N=C3\CCCc4cccnc43)sc2cc1OC
InChIInChI=1S/C18H18N4O2S/c1-23-14-9-13-16(10-15(14)24-2)25-18(20-13)22-21-12-7-3-5-11-6-4-8-19-17(11)12/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,22)/b21-12+
InChIKeyWLBHSKRQFFMASC-CIAFOILYSA-N
XLogP3.86
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 44157046
CID 44157046
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 44582236
6-(2-methoxyethoxy)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 122463269
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazole
CID 3244215
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
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 162643853
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-6-methoxy-1,3-benzothiazol-2-amine
CID 162668600
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 162670809
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5-methoxy-1,3-benzothiazol-2-amine
CID 162675330
2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-5,6-dimethoxy-1,3-benzothiazole
CID 155549937
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine
CID 162664279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine (CID 162671394) is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine is COc1cc2nc(N/N=C3\CCCc4cccnc43)sc2cc1OC.
What is the InChIKey of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The InChIKey is WLBHSKRQFFMASC-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-23-14-9-13-16(10-15(14)24-2)25-18(20-13)22-21-12-7-3-5-11-6-4-8-19-17(11)12/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,22)/b21-12+.
What are the key properties of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine?
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine has a molecular weight of 354.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162671394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).