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

C25H26FN3O8S3 — CID 4285424

About methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4285424) has the molecular formula C25H26FN3O8S3 and a molecular weight of 611.70 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4285424
• Molecular Formula: C25H26FN3O8S3
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.09
• IUPAC Name: methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)Cn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)sc2cc(F)ccc21
• InChI: InChI=1S/C25H26FN3O8S3/c1-13-4-6-15-17(8-13)38-23(22(15)24(33)37-3)27-19(30)11-40(34,35)12-20(31)28-25-29(10-21(32)36-2)16-7-5-14(26)9-18(16)39-25/h5,7,9,13H,4,6,8,10-12H2,1-3H3,(H,27,30)/b28-25+
• InChIKey: LQKXAUROZSKMDM-AZPGRJICSA-N
• XLogP: 2.47
• TPSA: 150.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4285424) is methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LQKXAUROZSKMDM-AZPGRJICSA-N. The full InChI is InChI=1S/C25H26FN3O8S3/c1-13-4-6-15-17(8-13)38-23(22(15)24(33)37-3)27-19(30)11-40(34,35)12-20(31)28-25-29(10-21(32)36-2)16-7-5-14(26)9-18(16)39-25/h5,7,9,13H,4,6,8,10-12H2,1-3H3,(H,27,30)/b28-25+.

What are the key properties of methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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 611.70 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-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 4285424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).