diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C27H31N3O10S3 — CID 3675852

About diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3675852) has the molecular formula C27H31N3O10S3 and a molecular weight of 653.76 g/mol. Its IUPAC name is diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3675852
• Molecular Formula: C27H31N3O10S3
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.12
• IUPAC Name: diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)n2CC
• InChI: InChI=1S/C27H31N3O10S3/c1-6-30-17-11-10-16(24(33)38-7-2)12-18(17)41-27(30)29-20(32)14-43(36,37)13-19(31)28-23-21(25(34)39-8-3)15(5)22(42-23)26(35)40-9-4/h10-12H,6-9,13-14H2,1-5H3,(H,28,31)/b29-27-
• InChIKey: KNOIJXCPHOWZQF-OHYPFYFLSA-N
• XLogP: 3.10
• TPSA: 176.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3675852) is diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)n2CC.

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

The InChIKey is KNOIJXCPHOWZQF-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H31N3O10S3/c1-6-30-17-11-10-16(24(33)38-7-2)12-18(17)41-27(30)29-20(32)14-43(36,37)13-19(31)28-23-21(25(34)39-8-3)15(5)22(42-23)26(35)40-9-4/h10-12H,6-9,13-14H2,1-5H3,(H,28,31)/b29-27-.

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

diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 653.76 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[2-[(6-ethoxycarbonyl-3-ethyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3675852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).