methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H29N3O7S3 — CID 4124856

About methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4124856) has the molecular formula C25H29N3O7S3 and a molecular weight of 579.72 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4124856
• Molecular Formula: C25H29N3O7S3
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.12
• IUPAC Name: methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOc1ccc2c(c1)s/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc1sc3c(c1C(=O)OC)CCCCC3)n2C
• InChI: InChI=1S/C25H29N3O7S3/c1-4-35-15-10-11-17-19(12-15)37-25(28(17)2)27-21(30)14-38(32,33)13-20(29)26-23-22(24(31)34-3)16-8-6-5-7-9-18(16)36-23/h10-12H,4-9,13-14H2,1-3H3,(H,26,29)/b27-25+
• InChIKey: IXQSUZZROQYZAD-IMVLJIQESA-N
• XLogP: 3.24
• TPSA: 133.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4124856) is methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOc1ccc2c(c1)s/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc1sc3c(c1C(=O)OC)CCCCC3)n2C.

What is the InChIKey of methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is IXQSUZZROQYZAD-IMVLJIQESA-N. The full InChI is InChI=1S/C25H29N3O7S3/c1-4-35-15-10-11-17-19(12-15)37-25(28(17)2)27-21(30)14-38(32,33)13-20(29)26-23-22(24(31)34-3)16-8-6-5-7-9-18(16)36-23/h10-12H,4-9,13-14H2,1-3H3,(H,26,29)/b27-25+.

What are the key properties of methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4124856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).