ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate

C16H16N2O5S — CID 2104949

About ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2104949) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 2104949
• Molecular Formula: C16H16N2O5S
• Molecular Weight: 348.38 g/mol
• Exact Mass: 348.08
• IUPAC Name: ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C1=COCCO1)n2C
• InChI: InChI=1S/C16H16N2O5S/c1-3-22-15(20)10-4-5-11-13(8-10)24-16(18(11)2)17-14(19)12-9-21-6-7-23-12/h4-5,8-9H,3,6-7H2,1-2H3/b17-16-
• InChIKey: BLTKELQIZGYOGM-MSUUIHNZSA-N
• XLogP: 1.73
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.38
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate (CID 2104949) is ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C1=COCCO1)n2C.

What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is BLTKELQIZGYOGM-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-3-22-15(20)10-4-5-11-13(8-10)24-16(18(11)2)17-14(19)12-9-21-6-7-23-12/h4-5,8-9H,3,6-7H2,1-2H3/b17-16-.

What are the key properties of ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2104949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).