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

C21H15ClN2O5S2 — CID 41006580

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

methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006580) has the molecular formula C21H15ClN2O5S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006580
• Molecular Formula: C21H15ClN2O5S2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.01
• IUPAC Name: methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C21H15ClN2O5S2/c1-27-17(25)10-24-12-8-13-14(29-7-6-28-13)9-16(12)31-21(24)23-20(26)19-18(22)11-4-2-3-5-15(11)30-19/h2-5,8-9H,6-7,10H2,1H3/b23-21-
• InChIKey: SYXACWCLFWSDEH-LNVKXUELSA-N
• XLogP: 4.26
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006580) is methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)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-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc3c(cc21)OCCO3.

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

The InChIKey is SYXACWCLFWSDEH-LNVKXUELSA-N. The full InChI is InChI=1S/C21H15ClN2O5S2/c1-27-17(25)10-24-12-8-13-14(29-7-6-28-13)9-16(12)31-21(24)23-20(26)19-18(22)11-4-2-3-5-15(11)30-19/h2-5,8-9H,6-7,10H2,1H3/b23-21-.

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

methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 474.95 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).