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

C19H18N2O2S3 — CID 18832179

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

N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832179) has the molecular formula C19H18N2O2S3 and a molecular weight of 402.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
• PubChem CID: 18832179
• Molecular Formula: C19H18N2O2S3
• Molecular Weight: 402.57 g/mol
• Exact Mass: 402.05
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
• SMILES: Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C19H18N2O2S3/c1-11-15-13(6-4-8-19(15)24-9-10-25-19)23-16(11)17(22)21-18-20-12-5-2-3-7-14(12)26-18/h2-3,5,7H,4,6,8-10H2,1H3,(H,20,21,22)
• InChIKey: UYCKFEIGPNTZJQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832179) is N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1C1(CCC2)SCCS1.

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

The InChIKey is UYCKFEIGPNTZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S3/c1-11-15-13(6-4-8-19(15)24-9-10-25-19)23-16(11)17(22)21-18-20-12-5-2-3-7-14(12)26-18/h2-3,5,7H,4,6,8-10H2,1H3,(H,20,21,22).

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

N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 402.57 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).