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

C25H29N3O5S3 — CID 4153687

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

ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4153687) has the molecular formula C25H29N3O5S3 and a molecular weight of 547.72 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4153687
• Molecular Formula: C25H29N3O5S3
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.13
• IUPAC Name: ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)sc2ccccc21
• InChI: InChI=1S/C25H29N3O5S3/c1-3-32-13-12-28-17-9-5-6-10-19(17)36-25(28)27-21(30)15-34-14-20(29)26-23-22(24(31)33-4-2)16-8-7-11-18(16)35-23/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H,26,29)/b27-25-
• InChIKey: XQJKCYJEYVJEHS-RFBIWTDZSA-N
• XLogP: 4.27
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4153687) is ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)sc2ccccc21.

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

The InChIKey is XQJKCYJEYVJEHS-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29N3O5S3/c1-3-32-13-12-28-17-9-5-6-10-19(17)36-25(28)27-21(30)15-34-14-20(29)26-23-22(24(31)33-4-2)16-8-7-11-18(16)35-23/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H,26,29)/b27-25-.

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

ethyl 2-[[2-[2-[[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 547.72 g/mol, XLogP of 4.27, 11 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-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4153687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).