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

C22H22BrN3O4S3 — CID 4094747

About methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4094747) has the molecular formula C22H22BrN3O4S3 and a molecular weight of 568.54 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4094747
• Molecular Formula: C22H22BrN3O4S3
• Molecular Weight: 568.54 g/mol
• Exact Mass: 567.00
• IUPAC Name: methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSCC(=O)/N=c2\sc3cc(Br)ccc3n2C)sc2c1CCCC2
• InChI: InChI=1S/C22H22BrN3O4S3/c1-26-14-8-7-12(23)9-16(14)33-22(26)25-18(28)11-31-10-17(27)24-20-19(21(29)30-2)13-5-3-4-6-15(13)32-20/h7-9H,3-6,10-11H2,1-2H3,(H,24,27)/b25-22-
• InChIKey: NUXBBXSLPOAPOR-LVWGJNHUSA-N
• XLogP: 4.53
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]sulfanylacetyl]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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4094747) is methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]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]sulfanylacetyl]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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSCC(=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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NUXBBXSLPOAPOR-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22BrN3O4S3/c1-26-14-8-7-12(23)9-16(14)33-22(26)25-18(28)11-31-10-17(27)24-20-19(21(29)30-2)13-5-3-4-6-15(13)32-20/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]sulfanylacetyl]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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 568.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4094747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).