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

C22H22BrN3O6S3 — CID 3593561

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

methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3593561) has the molecular formula C22H22BrN3O6S3 and a molecular weight of 600.54 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3593561
• Molecular Formula: C22H22BrN3O6S3
• Molecular Weight: 600.54 g/mol
• Exact Mass: 598.99
• IUPAC Name: methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2/sc3cc(Br)ccc3n2C)sc2c1CCCC2
• InChI: InChI=1S/C22H22BrN3O6S3/c1-26-14-8-7-12(23)9-16(14)34-22(26)25-18(28)11-35(30,31)10-17(27)24-20-19(21(29)32-2)13-5-3-4-6-15(13)33-20/h7-9H,3-6,10-11H2,1-2H3,(H,24,27)/b25-22+
• InChIKey: QTBXISMFZYQAKE-YYDJUVGSSA-N
• XLogP: 3.21
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3593561) is methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CS(=O)(=O)CC(=O)/N=c2/sc3cc(Br)ccc3n2C)sc2c1CCCC2.

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

The InChIKey is QTBXISMFZYQAKE-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H22BrN3O6S3/c1-26-14-8-7-12(23)9-16(14)34-22(26)25-18(28)11-35(30,31)10-17(27)24-20-19(21(29)32-2)13-5-3-4-6-15(13)33-20/h7-9H,3-6,10-11H2,1-2H3,(H,24,27)/b25-22+.

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

methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 600.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3593561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).