methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C24H23N3O4S2 — CID 4219693

About methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4219693) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4219693
• Molecular Formula: C24H23N3O4S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.11
• IUPAC Name: methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C24H23N3O4S2/c1-3-11-27-19-9-8-17(23(30)31-2)13-20(19)33-24(27)25-21(28)14-32-15-22(29)26-12-10-16-6-4-5-7-18(16)26/h3-9,13H,1,10-12,14-15H2,2H3/b25-24-
• InChIKey: FMEWBWWHCJLKNK-IZHYLOQSSA-N
• XLogP: 3.43
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4219693) is methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is FMEWBWWHCJLKNK-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-3-11-27-19-9-8-17(23(30)31-2)13-20(19)33-24(27)25-21(28)14-32-15-22(29)26-12-10-16-6-4-5-7-18(16)26/h3-9,13H,1,10-12,14-15H2,2H3/b25-24-.

What are the key properties of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4219693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).