N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine

C17H16N4OS — CID 162664279

IUPACN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1cccc2sc(N/N=C3\CCCc4cccnc43)nc12
InChIInChI=1S/C17H16N4OS/c1-22-13-8-3-9-14-16(13)19-17(23-14)21-20-12-7-2-5-11-6-4-10-18-15(11)12/h3-4,6,8-10H,2,5,7H2,1H3,(H,19,21)/b20-12+
InChIKeyRSMISKHSCKQKTG-UDWIEESQSA-N
MW324.41 g/mol
LogP3.85
Rot. Bonds3

About N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine

N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine (PubChem CID 162664279) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine
PubChem CID162664279
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1cccc2sc(N/N=C3\CCCc4cccnc43)nc12
InChIInChI=1S/C17H16N4OS/c1-22-13-8-3-9-14-16(13)19-17(23-14)21-20-12-7-2-5-11-6-4-10-18-15(11)12/h3-4,6,8-10H,2,5,7H2,1H3,(H,19,21)/b20-12+
InChIKeyRSMISKHSCKQKTG-UDWIEESQSA-N
XLogP3.85
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.85
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'}

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Related Compounds

N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 162671394
N-[(4-methoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 220696
4-methoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7086337
N-[(E)-1-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethylideneamino]-1,3-benzothiazol-2-amine
CID 122463258
6-(2-methoxyethoxy)-N-[(E)-1-pyridin-2-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 122463269
4-methoxy-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 3240629
2-[(2E)-2-({1-[2-(3-methylphenoxy)ethyl]-1H-pyrrol-2-yl}methylidene)hydrazinyl]-1,3-benzothiazole
CID 6891712
2-[(2E)-2-{[1-(2-phenoxyethyl)-1H-pyrrol-2-yl]methylidene}hydrazinyl]-1,3-benzothiazole
CID 6891732
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine (CID 162664279) is N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine is COc1cccc2sc(N/N=C3\CCCc4cccnc43)nc12.
What is the InChIKey of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is RSMISKHSCKQKTG-UDWIEESQSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-22-13-8-3-9-14-16(13)19-17(23-14)21-20-12-7-2-5-11-6-4-10-18-15(11)12/h3-4,6,8-10H,2,5,7H2,1H3,(H,19,21)/b20-12+.
What are the key properties of N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine?
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 324.41 g/mol, XLogP of 3.85, 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]-4-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162664279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).