[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

C33H26N4O6S — CID 23831468

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (PubChem CID 23831468) has the molecular formula C33H26N4O6S and a molecular weight of 606.66 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
• PubChem CID: 23831468
• Molecular Formula: C33H26N4O6S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.16
• IUPAC Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
• SMILES: COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc5ccc(OC)cc5s4)cc3nc2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H26N4O6S/c1-40-22-9-4-19(5-10-22)30-31(20-6-11-23(41-2)12-7-20)35-27-16-21(8-14-25(27)34-30)32(39)43-18-29(38)37-33-36-26-15-13-24(42-3)17-28(26)44-33/h4-17H,18H2,1-3H3,(H,36,37,38)
• InChIKey: NILBALJGDYIODQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 121.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (CID 23831468) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc5ccc(OC)cc5s4)cc3nc2-c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

The InChIKey is NILBALJGDYIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O6S/c1-40-22-9-4-19(5-10-22)30-31(20-6-11-23(41-2)12-7-20)35-27-16-21(8-14-25(27)34-30)32(39)43-18-29(38)37-33-36-26-15-13-24(42-3)17-28(26)44-33/h4-17H,18H2,1-3H3,(H,36,37,38).

What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate has a molecular weight of 606.66 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23831468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).