methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H28FN3O8S3 — CID 5213392

About methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5213392) has the molecular formula C26H28FN3O8S3 and a molecular weight of 625.72 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5213392
• Molecular Formula: C26H28FN3O8S3
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.10
• IUPAC Name: methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(F)ccc21
• InChI: InChI=1S/C26H28FN3O8S3/c1-4-38-22(33)11-30-17-8-6-15(27)10-19(17)40-26(30)29-21(32)13-41(35,36)12-20(31)28-24-23(25(34)37-3)16-7-5-14(2)9-18(16)39-24/h6,8,10,14H,4-5,7,9,11-13H2,1-3H3,(H,28,31)/b29-26+
• InChIKey: HVQOGJZVHAMZSC-PBBVDAKRSA-N
• XLogP: 2.86
• TPSA: 150.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5213392) is methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(F)ccc21.

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

The InChIKey is HVQOGJZVHAMZSC-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H28FN3O8S3/c1-4-38-22(33)11-30-17-8-6-15(27)10-19(17)40-26(30)29-21(32)13-41(35,36)12-20(31)28-24-23(25(34)37-3)16-7-5-14(2)9-18(16)39-24/h6,8,10,14H,4-5,7,9,11-13H2,1-3H3,(H,28,31)/b29-26+.

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

methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 625.72 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).