methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C19H15ClN2O5S — CID 40997413

About methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 40997413) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 40997413
• Molecular Formula: C19H15ClN2O5S
• Molecular Weight: 418.86 g/mol
• Exact Mass: 418.04
• IUPAC Name: methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2Cl)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C19H15ClN2O5S/c1-25-17(23)10-22-13-8-14-15(27-7-6-26-14)9-16(13)28-19(22)21-18(24)11-4-2-3-5-12(11)20/h2-5,8-9H,6-7,10H2,1H3/b21-19-
• InChIKey: YOFIQZPIOJPEGN-VZCXRCSSSA-N
• XLogP: 3.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.86
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 40997413) is methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2Cl)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is YOFIQZPIOJPEGN-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-25-17(23)10-22-13-8-14-15(27-7-6-26-14)9-16(13)28-19(22)21-18(24)11-4-2-3-5-12(11)20/h2-5,8-9H,6-7,10H2,1H3/b21-19-.

What are the key properties of methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 418.86 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).