methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H27N3O7S3 — CID 4692597

About methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4692597) has the molecular formula C24H27N3O7S3 and a molecular weight of 565.70 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4692597
• Molecular Formula: C24H27N3O7S3
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.10
• IUPAC Name: methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc1sc3c(c1C(=O)OC)CCC3)n2CC
• InChI: InChI=1S/C24H27N3O7S3/c1-4-27-16-10-9-14(34-5-2)11-18(16)36-24(27)26-20(29)13-37(31,32)12-19(28)25-22-21(23(30)33-3)15-7-6-8-17(15)35-22/h9-11H,4-8,12-13H2,1-3H3,(H,25,28)/b26-24-
• InChIKey: GSKPZKOZITUWMA-LCUIJRPUSA-N
• XLogP: 2.94
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4692597) is methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOc1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc1sc3c(c1C(=O)OC)CCC3)n2CC.

What is the InChIKey of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is GSKPZKOZITUWMA-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H27N3O7S3/c1-4-27-16-10-9-14(34-5-2)11-18(16)36-24(27)26-20(29)13-37(31,32)12-19(28)25-22-21(23(30)33-3)15-7-6-8-17(15)35-22/h9-11H,4-8,12-13H2,1-3H3,(H,25,28)/b26-24-.

What are the key properties of methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 565.70 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4692597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).