methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H26BrN3O6S3 — CID 4120743

About methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4120743) has the molecular formula C25H26BrN3O6S3 and a molecular weight of 640.60 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4120743
• Molecular Formula: C25H26BrN3O6S3
• Molecular Weight: 640.60 g/mol
• Exact Mass: 639.02
• IUPAC Name: methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: C=CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2cc(Br)ccc21
• InChI: InChI=1S/C25H26BrN3O6S3/c1-3-11-29-17-10-9-15(26)12-19(17)37-25(29)28-21(31)14-38(33,34)13-20(30)27-23-22(24(32)35-2)16-7-5-4-6-8-18(16)36-23/h3,9-10,12H,1,4-8,11,13-14H2,2H3,(H,27,30)/b28-25+
• InChIKey: QVVGAPBWRFEVCO-AZPGRJICSA-N
• XLogP: 4.25
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4120743) is methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is C=CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)sc2cc(Br)ccc21.

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

The InChIKey is QVVGAPBWRFEVCO-AZPGRJICSA-N. The full InChI is InChI=1S/C25H26BrN3O6S3/c1-3-11-29-17-10-9-15(26)12-19(17)37-25(29)28-21(31)14-38(33,34)13-20(30)27-23-22(24(32)35-2)16-7-5-4-6-8-18(16)36-23/h3,9-10,12H,1,4-8,11,13-14H2,2H3,(H,27,30)/b28-25+.

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

methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 640.60 g/mol, XLogP of 4.25, 8 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-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4120743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).