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

C23H25N3O6S3 — CID 5004418

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

ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5004418) has the molecular formula C23H25N3O6S3 and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(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: ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5004418
• Molecular Formula: C23H25N3O6S3
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.09
• IUPAC Name: ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3ccccc3n2CC)sc2c1CCC2
• InChI: InChI=1S/C23H25N3O6S3/c1-3-26-15-9-5-6-10-17(15)34-23(26)25-19(28)13-35(30,31)12-18(27)24-21-20(22(29)32-4-2)14-8-7-11-16(14)33-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,24,27)/b25-23-
• InChIKey: JTIZWLGQTWIEKJ-BZZOAKBMSA-N
• XLogP: 2.93
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(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 ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5004418) is ethyl 2-[[2-[2-[(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 ethyl 2-[[2-[2-[(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 ethyl 2-[[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2\sc3ccccc3n2CC)sc2c1CCC2.

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

The InChIKey is JTIZWLGQTWIEKJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25N3O6S3/c1-3-26-15-9-5-6-10-17(15)34-23(26)25-19(28)13-35(30,31)12-18(27)24-21-20(22(29)32-4-2)14-8-7-11-16(14)33-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,24,27)/b25-23-.

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

ethyl 2-[[2-[2-[(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 535.67 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(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 5004418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).