methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C16H13ClN2O6S3 — CID 16938359

About methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 16938359) has the molecular formula C16H13ClN2O6S3 and a molecular weight of 460.94 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 16938359
• Molecular Formula: C16H13ClN2O6S3
• Molecular Weight: 460.94 g/mol
• Exact Mass: 459.96
• IUPAC Name: methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C16H13ClN2O6S3/c1-23-14(20)8-19-9-6-10-11(25-5-4-24-10)7-12(9)26-16(19)18-28(21,22)15-3-2-13(17)27-15/h2-3,6-7H,4-5,8H2,1H3/b18-16-
• InChIKey: AKLBWZOAJPVQDX-VLGSPTGOSA-N
• XLogP: 2.65
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.94
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 16938359) is methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is AKLBWZOAJPVQDX-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H13ClN2O6S3/c1-23-14(20)8-19-9-6-10-11(25-5-4-24-10)7-12(9)26-16(19)18-28(21,22)15-3-2-13(17)27-15/h2-3,6-7H,4-5,8H2,1H3/b18-16-.

What are the key properties of methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 460.94 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 16938359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).