methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C22H23N3O7S2 — CID 41006831

IUPACmethyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCO4)cc1
InChIInChI=1S/C22H23N3O7S2/c1-4-24(5-2)34(28,29)15-8-6-14(7-9-15)21(27)23-22-25(12-20(26)30-3)16-10-17-18(32-13-31-17)11-19(16)33-22/h6-11H,4-5,12-13H2,1-3H3/b23-22-
InChIKeyBLIODAKHRZAXOC-FCQUAONHSA-N
MW505.57 g/mol
LogP2.38
Rot. Bonds7

About methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41006831) has the molecular formula C22H23N3O7S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID41006831
Molecular FormulaC22H23N3O7S2
Molecular Weight505.57 g/mol
Exact Mass505.10
IUPAC Namemethyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCO4)cc1
InChIInChI=1S/C22H23N3O7S2/c1-4-24(5-2)34(28,29)15-8-6-14(7-9-15)21(27)23-22-25(12-20(26)30-3)16-10-17-18(32-13-31-17)11-19(16)33-22/h6-11H,4-5,12-13H2,1-3H3/b23-22-
InChIKeyBLIODAKHRZAXOC-FCQUAONHSA-N
XLogP2.38
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate with MolForge

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Related Compounds

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
methyl 2-[6-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 121044632
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007186
methyl 2-[6-(3-propan-2-ylsulfonylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41148239
methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43979085
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102324
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388147
methyl 2-[2-(4-acetylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006524
methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41106837
methyl 2-[2-[4-[benzyl(ethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3397967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41006831) is methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC(=O)OC)OCO4)cc1.
What is the InChIKey of methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is BLIODAKHRZAXOC-FCQUAONHSA-N. The full InChI is InChI=1S/C22H23N3O7S2/c1-4-24(5-2)34(28,29)15-8-6-14(7-9-15)21(27)23-22-25(12-20(26)30-3)16-10-17-18(32-13-31-17)11-19(16)33-22/h6-11H,4-5,12-13H2,1-3H3/b23-22-.
What are the key properties of methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 505.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).