(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H20N2O4S — CID 41214666

About (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41214666) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 41214666
• Molecular Formula: C24H20N2O4S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.11
• IUPAC Name: (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCOc1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C24H20N2O4S/c1-2-28-17-13-11-16(12-14-17)26(24-25-18-7-3-6-10-22(18)31-24)23(27)21-15-29-19-8-4-5-9-20(19)30-21/h3-14,21H,2,15H2,1H3/t21-/m0/s1
• InChIKey: JGKMBUHRLLGZNG-NRFANRHFSA-N
• XLogP: 5.20
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41214666) is (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1ccc(N(C(=O)[C@@H]2COc3ccccc3O2)c2nc3ccccc3s2)cc1.

What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is JGKMBUHRLLGZNG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-2-28-17-13-11-16(12-14-17)26(24-25-18-7-3-6-10-22(18)31-24)23(27)21-15-29-19-8-4-5-9-20(19)30-21/h3-14,21H,2,15H2,1H3/t21-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41214666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).