2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide

C42H46N6O9S2 — CID 91252372

About 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide

2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide (PubChem CID 91252372) has the molecular formula C42H46N6O9S2 and a molecular weight of 843.00 g/mol. Its IUPAC name is 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide.

Molecular Properties

• Compound Name: 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide
• PubChem CID: 91252372
• Molecular Formula: C42H46N6O9S2
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.28
• IUPAC Name: 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide
• SMILES: CCOc1cc(C2CC(=O)N(C(C(=O)Nc3nc(C)cs3)C(C(=O)Nc3nc4c(OC)cccc4s3)N3CC(c4ccc(OC)c(OCC)c4)CC3=O)C2)ccc1OC
• InChI: InChI=1S/C42H46N6O9S2/c1-7-56-31-16-24(12-14-28(31)53-4)26-18-34(49)47(20-26)37(39(51)45-41-43-23(3)22-58-41)38(40(52)46-42-44-36-30(55-6)10-9-11-33(36)59-42)48-21-27(19-35(48)50)25-13-15-29(54-5)32(17-25)57-8-2/h9-17,22,26-27,37-38H,7-8,18-21H2,1-6H3,(H,43,45,51)(H,44,46,52)
• InChIKey: GEBDYTDJQTUNPC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 170.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide?

The IUPAC name of 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide (CID 91252372) is 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide.

What is the SMILES notation for 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide?

The canonical SMILES for 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide is CCOc1cc(C2CC(=O)N(C(C(=O)Nc3nc(C)cs3)C(C(=O)Nc3nc4c(OC)cccc4s3)N3CC(c4ccc(OC)c(OCC)c4)CC3=O)C2)ccc1OC.

What is the InChIKey of 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide?

The InChIKey is GEBDYTDJQTUNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O9S2/c1-7-56-31-16-24(12-14-28(31)53-4)26-18-34(49)47(20-26)37(39(51)45-41-43-23(3)22-58-41)38(40(52)46-42-44-36-30(55-6)10-9-11-33(36)59-42)48-21-27(19-35(48)50)25-13-15-29(54-5)32(17-25)57-8-2/h9-17,22,26-27,37-38H,7-8,18-21H2,1-6H3,(H,43,45,51)(H,44,46,52).

What are the key properties of 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide?

2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide has a molecular weight of 843.00 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[4-(3-ethoxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-N'-(4-methyl-1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 91252372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).