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

C25H23N5O7S2 — CID 43979012

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

methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 43979012) has the molecular formula C25H23N5O7S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43979012
• Molecular Formula: C25H23N5O7S2
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.10
• IUPAC Name: methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]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(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C25H23N5O7S2/c1-35-23(31)16-30-19-14-20-21(37-13-12-36-20)15-22(19)38-25(30)28-24(32)17-4-6-18(7-5-17)39(33,34)29(10-2-8-26)11-3-9-27/h4-7,14-15H,2-3,10-13,16H2,1H3/b28-25-
• InChIKey: BKUGWMGRGNAGOO-FVDSYPCUSA-N
• XLogP: 2.21
• TPSA: 164.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 43979012) is methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]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-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]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(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is BKUGWMGRGNAGOO-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H23N5O7S2/c1-35-23(31)16-30-19-14-20-21(37-13-12-36-20)15-22(19)38-25(30)28-24(32)17-4-6-18(7-5-17)39(33,34)29(10-2-8-26)11-3-9-27/h4-7,14-15H,2-3,10-13,16H2,1H3/b28-25-.

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

methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 569.62 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).