N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H20N2O3S3 — CID 44949869

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44949869) has the molecular formula C23H20N2O3S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 44949869
• Molecular Formula: C23H20N2O3S3
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.06
• IUPAC Name: N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CSc1cccc2sc(N(CCc3cccs3)C(=O)C3COc4ccccc4O3)nc12
• InChI: InChI=1S/C23H20N2O3S3/c1-29-19-9-4-10-20-21(19)24-23(31-20)25(12-11-15-6-5-13-30-15)22(26)18-14-27-16-7-2-3-8-17(16)28-18/h2-10,13,18H,11-12,14H2,1H3
• InChIKey: RJCQZUZSHYPJFM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 51.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44949869) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CSc1cccc2sc(N(CCc3cccs3)C(=O)C3COc4ccccc4O3)nc12.

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

The InChIKey is RJCQZUZSHYPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S3/c1-29-19-9-4-10-20-21(19)24-23(31-20)25(12-11-15-6-5-13-30-15)22(26)18-14-27-16-7-2-3-8-17(16)28-18/h2-10,13,18H,11-12,14H2,1H3.

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

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 468.63 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44949869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).