methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H25N3O6S3 — CID 4624755

About methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4624755) has the molecular formula C24H25N3O6S3 and a molecular weight of 547.68 g/mol. Its IUPAC name is methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4624755
• Molecular Formula: C24H25N3O6S3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.09
• IUPAC Name: methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2ccccc21
• InChI: InChI=1S/C24H25N3O6S3/c1-3-12-27-16-9-5-7-11-18(16)35-24(27)26-20(29)14-36(31,32)13-19(28)25-22-21(23(30)33-2)15-8-4-6-10-17(15)34-22/h3,5,7,9,11H,1,4,6,8,10,12-14H2,2H3,(H,25,28)/b26-24+
• InChIKey: OEGCCVAMULKPFJ-SHHOIMCASA-N
• XLogP: 3.10
• TPSA: 123.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.10
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-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4624755) is methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCn1/c(=N\C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2ccccc21.

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

The InChIKey is OEGCCVAMULKPFJ-SHHOIMCASA-N. The full InChI is InChI=1S/C24H25N3O6S3/c1-3-12-27-16-9-5-7-11-18(16)35-24(27)26-20(29)14-36(31,32)13-19(28)25-22-21(23(30)33-2)15-8-4-6-10-17(15)34-22/h3,5,7,9,11H,1,4,6,8,10,12-14H2,2H3,(H,25,28)/b26-24+.

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

methyl 2-[[2-[2-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 3.10, 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-oxo-2-[(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]ethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4624755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).