ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate

C21H19N3O5S2 — CID 16874633

About ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 16874633) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
• PubChem CID: 16874633
• Molecular Formula: C21H19N3O5S2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.08
• IUPAC Name: ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CN2C(=O)CCC2=O)c(-c2nc3ccccc3s2)c1C
• InChI: InChI=1S/C21H19N3O5S2/c1-3-29-21(28)18-11(2)17(19-22-12-6-4-5-7-13(12)30-19)20(31-18)23-14(25)10-24-15(26)8-9-16(24)27/h4-7H,3,8-10H2,1-2H3,(H,23,25)
• InChIKey: SGVHULRDLHRPGF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?

The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate (CID 16874633) is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?

The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2C(=O)CCC2=O)c(-c2nc3ccccc3s2)c1C.

What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?

The InChIKey is SGVHULRDLHRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-3-29-21(28)18-11(2)17(19-22-12-6-4-5-7-13(12)30-19)20(31-18)23-14(25)10-24-15(26)8-9-16(24)27/h4-7H,3,8-10H2,1-2H3,(H,23,25).

What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate?

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 16874633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).