S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate

C19H17NO2S4 — CID 18832256

About S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate

S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate (PubChem CID 18832256) has the molecular formula C19H17NO2S4 and a molecular weight of 419.62 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate.

Molecular Properties

• Compound Name: S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate
• PubChem CID: 18832256
• Molecular Formula: C19H17NO2S4
• Molecular Weight: 419.62 g/mol
• Exact Mass: 419.01
• IUPAC Name: S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate
• SMILES: Cc1c(C(=O)Sc2nc3ccccc3s2)oc2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C19H17NO2S4/c1-11-15-13(6-4-8-19(15)23-9-10-24-19)22-16(11)17(21)26-18-20-12-5-2-3-7-14(12)25-18/h2-3,5,7H,4,6,8-10H2,1H3
• InChIKey: CGKQRTQZZQDUEU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 43.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate?

The IUPAC name of S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate (CID 18832256) is S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate.

What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate?

The canonical SMILES for S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate is Cc1c(C(=O)Sc2nc3ccccc3s2)oc2c1C1(CCC2)SCCS1.

What is the InChIKey of S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate?

The InChIKey is CGKQRTQZZQDUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S4/c1-11-15-13(6-4-8-19(15)23-9-10-24-19)22-16(11)17(21)26-18-20-12-5-2-3-7-14(12)25-18/h2-3,5,7H,4,6,8-10H2,1H3.

What are the key properties of S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate?

S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate has a molecular weight of 419.62 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate is sourced from PubChem (CID 18832256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).