[2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate

C27H21ClN4O5S — CID 142751089

About [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate

[2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate (PubChem CID 142751089) has the molecular formula C27H21ClN4O5S and a molecular weight of 549.01 g/mol. Its IUPAC name is [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate.

Molecular Properties

• Compound Name: [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate
• PubChem CID: 142751089
• Molecular Formula: C27H21ClN4O5S
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.09
• IUPAC Name: [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate
• SMILES: COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@@H](Cc3ccccc3OC(N)=O)O5)cc(C)cc2n1
• InChI: InChI=1S/C27H21ClN4O5S/c1-13-7-16(22-18(8-13)31-21(34-2)11-30-22)26-32-23-17(28)10-20-24(25(23)38-26)35-12-15(36-20)9-14-5-3-4-6-19(14)37-27(29)33/h3-8,10-11,15H,9,12H2,1-2H3,(H2,29,33)/t15-/m1/s1
• InChIKey: ZEDSYPLOFXBILE-OAHLLOKOSA-N
• XLogP: 5.72
• TPSA: 118.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate?

The IUPAC name of [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate (CID 142751089) is [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate.

What is the SMILES notation for [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate?

The canonical SMILES for [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate is COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@@H](Cc3ccccc3OC(N)=O)O5)cc(C)cc2n1.

What is the InChIKey of [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate?

The InChIKey is ZEDSYPLOFXBILE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H21ClN4O5S/c1-13-7-16(22-18(8-13)31-21(34-2)11-30-22)26-32-23-17(28)10-20-24(25(23)38-26)35-12-15(36-20)9-14-5-3-4-6-19(14)37-27(29)33/h3-8,10-11,15H,9,12H2,1-2H3,(H2,29,33)/t15-/m1/s1.

What are the key properties of [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate?

[2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate has a molecular weight of 549.01 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7R)-4-chloro-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl]phenyl] carbamate is sourced from PubChem (CID 142751089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).