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

C18H16N2O6S2 — CID 40849629

IUPACmethyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H16N2O6S2/c1-11-3-5-12(6-4-11)28(22,23)19-18-20(9-17(21)24-2)13-7-14-15(26-10-25-14)8-16(13)27-18/h3-8H,9-10H2,1-2H3
InChIKeyIGKNHVLFXHRCIR-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.20
Rot. Bonds4

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

methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 40849629) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID40849629
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Namemethyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H16N2O6S2/c1-11-3-5-12(6-4-11)28(22,23)19-18-20(9-17(21)24-2)13-7-14-15(26-10-25-14)8-16(13)27-18/h3-8H,9-10H2,1-2H3
InChIKeyIGKNHVLFXHRCIR-UHFFFAOYSA-N
XLogP2.20
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16937951
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
methyl 2-[6-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 44960797
4-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzenesulfonamide
CID 40849610
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
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
methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41006831
methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135783
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
methyl 2-[6-(cyclopropanecarbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 40849629) is methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is IGKNHVLFXHRCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-11-3-5-12(6-4-11)28(22,23)19-18-20(9-17(21)24-2)13-7-14-15(26-10-25-14)8-16(13)27-18/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 420.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 40849629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).