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

C24H24N4O6S3 — CID 3250187

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

ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3250187) has the molecular formula C24H24N4O6S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3250187
• Molecular Formula: C24H24N4O6S3
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.09
• IUPAC Name: ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C24H24N4O6S3/c1-3-10-27-16-9-8-14(28(32)33)11-18(16)37-24(27)26-20(30)13-35-12-19(29)25-22-21(23(31)34-4-2)15-6-5-7-17(15)36-22/h3,8-9,11H,1,4-7,10,12-13H2,2H3,(H,25,29)/b26-24-
• InChIKey: JRRPCYBIUIHFIT-LCUIJRPUSA-N
• XLogP: 4.32
• TPSA: 132.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3250187) is ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-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-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is C=CCn1/c(=N/C(=O)CSCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is JRRPCYBIUIHFIT-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H24N4O6S3/c1-3-10-27-16-9-8-14(28(32)33)11-18(16)37-24(27)26-20(30)13-35-12-19(29)25-22-21(23(31)34-4-2)15-6-5-7-17(15)36-22/h3,8-9,11H,1,4-7,10,12-13H2,2H3,(H,25,29)/b26-24-.

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

ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3250187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).