[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol

C20H16ClN3O4S — CID 134174335

IUPAC[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(CO)O5)cc(Cl)cc2n1
InChIInChI=1S/C20H16ClN3O4S/c1-9-3-14-18(27-8-11(7-25)28-14)19-16(9)24-20(29-19)12-4-10(21)5-13-17(12)22-6-15(23-13)26-2/h3-6,11,25H,7-8H2,1-2H3
InChIKeyBGHJNGRHTHJFLG-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.01
Rot. Bonds3

About [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol

[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol (PubChem CID 134174335) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol.

Molecular Properties

Compound Name[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
PubChem CID134174335
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(CO)O5)cc(Cl)cc2n1
InChIInChI=1S/C20H16ClN3O4S/c1-9-3-14-18(27-8-11(7-25)28-14)19-16(9)24-20(29-19)12-4-10(21)5-13-17(12)22-6-15(23-13)26-2/h3-6,11,25H,7-8H2,1-2H3
InChIKeyBGHJNGRHTHJFLG-UHFFFAOYSA-N
XLogP4.01
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The IUPAC name of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol (CID 134174335) is [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol.
What is the SMILES notation for [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The canonical SMILES for [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol is COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(CO)O5)cc(Cl)cc2n1.
What is the InChIKey of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The InChIKey is BGHJNGRHTHJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-9-3-14-18(27-8-11(7-25)28-14)19-16(9)24-20(29-19)12-4-10(21)5-13-17(12)22-6-15(23-13)26-2/h3-6,11,25H,7-8H2,1-2H3.
What are the key properties of [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
[2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol has a molecular weight of 429.89 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloro-2-methoxyquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol is sourced from PubChem (CID 134174335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).