7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one

C18H13ClN2O2S — CID 139761547

IUPAC7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2c(ccc(Cl)c2COc2cccc3cnccc23)N1
InChIInChI=1S/C18H13ClN2O2S/c19-14-4-5-15-18(24-10-17(22)21-15)13(14)9-23-16-3-1-2-11-8-20-7-6-12(11)16/h1-8H,9-10H2,(H,21,22)
InChIKeyUBERWBDFRNDLAW-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.51
Rot. Bonds3

About 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one

7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 139761547) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one
PubChem CID139761547
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2c(ccc(Cl)c2COc2cccc3cnccc23)N1
InChIInChI=1S/C18H13ClN2O2S/c19-14-4-5-15-18(24-10-17(22)21-15)13(14)9-23-16-3-1-2-11-8-20-7-6-12(11)16/h1-8H,9-10H2,(H,21,22)
InChIKeyUBERWBDFRNDLAW-UHFFFAOYSA-N
XLogP4.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide
CID 86198865
N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide
CID 139761528
N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]-2-methylsulfonylacetamide
CID 139761552
2-cyclopentyl-N-[2,4-dichloro-3-(isoquinolin-5-yloxymethyl)phenyl]propanamide
CID 91494143
5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline
CID 46935828
3-(isoquinolin-5-yloxymethyl)benzoic acid
CID 12902801
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
N-[(2-chloro-6-methoxyphenyl)methyl]isoquinolin-5-amine
CID 115742878
1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158959899
8,9-dichloro-6-(2-isoquinolin-5-yloxyethyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396845
(6-chloroisoquinolin-5-yl)methanamine
CID 82573572

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one (CID 139761547) is 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2c(ccc(Cl)c2COc2cccc3cnccc23)N1.
What is the InChIKey of 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is UBERWBDFRNDLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c19-14-4-5-15-18(24-10-17(22)21-15)13(14)9-23-16-3-1-2-11-8-20-7-6-12(11)16/h1-8H,9-10H2,(H,21,22).
What are the key properties of 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one?
7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 356.83 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(isoquinolin-5-yloxymethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 139761547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).