methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C20H18N2O5S — CID 41106837

IUPACmethyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCO3)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H18N2O5S/c1-11-6-14-17(7-12(11)2)28-20(22(14)9-18(23)25-3)21-19(24)13-4-5-15-16(8-13)27-10-26-15/h4-8H,9-10H2,1-3H3/b21-20-
InChIKeyDFQAJYWBAGQGFD-MRCUWXFGSA-N
MW398.44 g/mol
LogP2.96
Rot. Bonds3

About methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41106837) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41106837
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCO3)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H18N2O5S/c1-11-6-14-17(7-12(11)2)28-20(22(14)9-18(23)25-3)21-19(24)13-4-5-15-16(8-13)27-10-26-15/h4-8H,9-10H2,1-3H3/b21-20-
InChIKeyDFQAJYWBAGQGFD-MRCUWXFGSA-N
XLogP2.96
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
ethyl 2-[6-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007157
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007186
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-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41006831
methyl 2-[6-(3-propan-2-ylsulfonylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41148239
methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007136
methyl 2-[6-(cyclopropanecarbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508751
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940151
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41106837) is methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCO3)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DFQAJYWBAGQGFD-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-11-6-14-17(7-12(11)2)28-20(22(14)9-18(23)25-3)21-19(24)13-4-5-15-16(8-13)27-10-26-15/h4-8H,9-10H2,1-3H3/b21-20-.
What are the key properties of methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41106837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).