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

C25H20N2O5S — CID 41007186

IUPACmethyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C25H20N2O5S/c1-30-23(28)14-27-19-12-20-21(32-15-31-20)13-22(19)33-25(27)26-24(29)18-9-7-17(8-10-18)11-16-5-3-2-4-6-16/h2-10,12-13H,11,14-15H2,1H3/b26-25-
InChIKeyYYPOUMNYGRGIPH-QPLCGJKRSA-N
MW460.51 g/mol
LogP3.94
Rot. Bonds5

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

methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41007186) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID41007186
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C25H20N2O5S/c1-30-23(28)14-27-19-12-20-21(32-15-31-20)13-22(19)33-25(27)26-24(29)18-9-7-17(8-10-18)11-16-5-3-2-4-6-16/h2-10,12-13H,11,14-15H2,1H3/b26-25-
InChIKeyYYPOUMNYGRGIPH-QPLCGJKRSA-N
XLogP3.94
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(4-benzylbenzoyl)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-benzylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006673
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
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-[2-(1,3-benzodioxole-5-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41106837
methyl 2-[6-(3-chloro-1-benzothiophene-2-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007021
methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007136
methyl 2-[6-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43941406
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-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41127135
4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 30680594
methyl 2-[6-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 121044632

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41007186) is methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is YYPOUMNYGRGIPH-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-30-23(28)14-27-19-12-20-21(32-15-31-20)13-22(19)33-25(27)26-24(29)18-9-7-17(8-10-18)11-16-5-3-2-4-6-16/h2-10,12-13H,11,14-15H2,1H3/b26-25-.
What are the key properties of methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 460.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41007186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).