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

C19H14Cl2N2O5S — CID 40997440

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

methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 40997440) has the molecular formula C19H14Cl2N2O5S and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 40997440
• Molecular Formula: C19H14Cl2N2O5S
• Molecular Weight: 453.30 g/mol
• Exact Mass: 452.00
• IUPAC Name: methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C19H14Cl2N2O5S/c1-26-17(24)9-23-13-7-14-15(28-5-4-27-14)8-16(13)29-19(23)22-18(25)11-3-2-10(20)6-12(11)21/h2-3,6-8H,4-5,9H2,1H3/b22-19-
• InChIKey: GGSIXYIARMSWAH-QOCHGBHMSA-N
• XLogP: 3.69
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.30
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 40997440) is methyl 2-[2-(2,4-dichlorobenzoyl)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-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc3c(cc21)OCCO3.

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

The InChIKey is GGSIXYIARMSWAH-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5S/c1-26-17(24)9-23-13-7-14-15(28-5-4-27-14)8-16(13)29-19(23)22-18(25)11-3-2-10(20)6-12(11)21/h2-3,6-8H,4-5,9H2,1H3/b22-19-.

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

methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 453.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).