diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C28H33N3O9S3 — CID 5196672

About diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5196672) has the molecular formula C28H33N3O9S3 and a molecular weight of 651.78 g/mol. Its IUPAC name is diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 5196672
• Molecular Formula: C28H33N3O9S3
• Molecular Weight: 651.78 g/mol
• Exact Mass: 651.14
• IUPAC Name: diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C28H33N3O9S3/c1-6-38-12-11-31-18-10-9-17(25(34)37-5)13-19(18)42-28(31)30-21(33)15-41-14-20(32)29-24-22(26(35)39-7-2)16(4)23(43-24)27(36)40-8-3/h9-10,13H,6-8,11-12,14-15H2,1-5H3,(H,29,32)/b30-28-
• InChIKey: PNFPRAFTWCAFMO-HYOGKJQXSA-N
• XLogP: 4.05
• TPSA: 151.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.78
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5196672) is diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is PNFPRAFTWCAFMO-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H33N3O9S3/c1-6-38-12-11-31-18-10-9-17(25(34)37-5)13-19(18)42-28(31)30-21(33)15-41-14-20(32)29-24-22(26(35)39-7-2)16(4)23(43-24)27(36)40-8-3/h9-10,13H,6-8,11-12,14-15H2,1-5H3,(H,29,32)/b30-28-.

What are the key properties of diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 651.78 g/mol, XLogP of 4.05, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[2-[[3-(2-ethoxyethyl)-6-methoxycarbonyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5196672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).