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

C27H33N3O6S3 — CID 4652405

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

methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4652405) has the molecular formula C27H33N3O6S3 and a molecular weight of 591.78 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4652405
• Molecular Formula: C27H33N3O6S3
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.15
• IUPAC Name: methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1sc3c(c1C(=O)OC)CCCCC3)n2CCOC
• InChI: InChI=1S/C27H33N3O6S3/c1-4-36-17-10-11-19-21(14-17)39-27(30(19)12-13-34-2)29-23(32)16-37-15-22(31)28-25-24(26(33)35-3)18-8-6-5-7-9-20(18)38-25/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,28,31)/b29-27-
• InChIKey: YGQXLXJYUADNJG-OHYPFYFLSA-N
• XLogP: 4.66
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	4.66
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-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4652405) is methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]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-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1sc3c(c1C(=O)OC)CCCCC3)n2CCOC.

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

The InChIKey is YGQXLXJYUADNJG-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H33N3O6S3/c1-4-36-17-10-11-19-21(14-17)39-27(30(19)12-13-34-2)29-23(32)16-37-15-22(31)28-25-24(26(33)35-3)18-8-6-5-7-9-20(18)38-25/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,28,31)/b29-27-.

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

methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 591.78 g/mol, XLogP of 4.66, 11 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-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4652405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).