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

C21H19N3O4S — CID 134174788

IUPAC[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OC[C@H](CO)O5)cc(C)cc2n1
InChIInChI=1S/C21H19N3O4S/c1-10-4-13(18-14(5-10)23-16(26-3)7-22-18)21-24-17-11(2)6-15-19(20(17)29-21)27-9-12(8-25)28-15/h4-7,12,25H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyTYFFFBCDPWILJJ-LBPRGKRZSA-N
MW409.47 g/mol
LogP3.66
Rot. Bonds3

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

[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol (PubChem CID 134174788) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol.

Molecular Properties

Compound Name[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
PubChem CID134174788
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OC[C@H](CO)O5)cc(C)cc2n1
InChIInChI=1S/C21H19N3O4S/c1-10-4-13(18-14(5-10)23-16(26-3)7-22-18)21-24-17-11(2)6-15-19(20(17)29-21)27-9-12(8-25)28-15/h4-7,12,25H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyTYFFFBCDPWILJJ-LBPRGKRZSA-N
XLogP3.66
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The IUPAC name of [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol (CID 134174788) is [(7S)-2-(2-methoxy-7-methylquinoxalin-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 [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The canonical SMILES for [(7S)-2-(2-methoxy-7-methylquinoxalin-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)OC[C@H](CO)O5)cc(C)cc2n1.
What is the InChIKey of [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
The InChIKey is TYFFFBCDPWILJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-10-4-13(18-14(5-10)23-16(26-3)7-22-18)21-24-17-11(2)6-15-19(20(17)29-21)27-9-12(8-25)28-15/h4-7,12,25H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol?
[(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol has a molecular weight of 409.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methanol is sourced from PubChem (CID 134174788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).