2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one

C25H19N3O2S — CID 70346187

IUPAC2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one
SMILESO=C1C(N=Cc2ccccc2)Sc2ccccc2N1OCc1ccc2ccccc2n1
InChIInChI=1S/C25H19N3O2S/c29-25-24(26-16-18-8-2-1-3-9-18)31-23-13-7-6-12-22(23)28(25)30-17-20-15-14-19-10-4-5-11-21(19)27-20/h1-16,24H,17H2
InChIKeyBASJDMDDRCYUGY-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.25
Rot. Bonds5

About 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one

2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one (PubChem CID 70346187) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one
PubChem CID70346187
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one
SMILESO=C1C(N=Cc2ccccc2)Sc2ccccc2N1OCc1ccc2ccccc2n1
InChIInChI=1S/C25H19N3O2S/c29-25-24(26-16-18-8-2-1-3-9-18)31-23-13-7-6-12-22(23)28(25)30-17-20-15-14-19-10-4-5-11-21(19)27-20/h1-16,24H,17H2
InChIKeyBASJDMDDRCYUGY-UHFFFAOYSA-N
XLogP5.25
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

quinolin-2-ylmethanol;2-(quinolin-2-ylmethoxy)isoindole-1,3-dione
CID 162125070
2-(3-phenylprop-2-enyl)quinoline
CID 91377600
2-(prop-2-enoxymethyl)quinoline
CID 10821856
1,1-dioxo-2-[2-(quinolin-2-ylmethoxy)phenyl]-1,2,4-thiadiazetidin-3-one
CID 54453783
quinolin-2-ylmethanesulfonamide
CID 43164320
2-(methylsulfonylmethyl)quinoline
CID 14901365
3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 147831940
tert-butyl-dimethyl-(quinolin-2-ylmethoxy)silane
CID 54324291
2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 54238934
N-benzyl-2-phenyl-2-[4-(quinolin-2-ylmethoxy)piperidin-1-yl]acetamide
CID 15341045
3-fluoro-4-(quinolin-2-ylmethoxy)benzaldehyde
CID 103850104
3-quinolin-2-ylprop-1-en-1-one
CID 19358692

Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one?
The IUPAC name of 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one (CID 70346187) is 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one is O=C1C(N=Cc2ccccc2)Sc2ccccc2N1OCc1ccc2ccccc2n1.
What is the InChIKey of 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one?
The InChIKey is BASJDMDDRCYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2S/c29-25-24(26-16-18-8-2-1-3-9-18)31-23-13-7-6-12-22(23)28(25)30-17-20-15-14-19-10-4-5-11-21(19)27-20/h1-16,24H,17H2.
What are the key properties of 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one?
2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one has a molecular weight of 425.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-4-(quinolin-2-ylmethoxy)-1,4-benzothiazin-3-one is sourced from PubChem (CID 70346187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).