methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C25H18N2O6S — CID 43940217

IUPACmethyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCOC(=O)Cn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc3c(cc21)OCO3
InChIInChI=1S/C25H18N2O6S/c1-30-22(28)12-27-16-10-19-20(32-13-31-19)11-21(16)34-25(27)26-24(29)23-14-6-2-4-8-17(14)33-18-9-5-3-7-15(18)23/h2-11,23H,12-13H2,1H3/b26-25+
InChIKeyUYOSWZLNWIJWFB-OCEACIFDSA-N
MW474.49 g/mol
LogP3.97
Rot. Bonds3

About methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 43940217) has the molecular formula C25H18N2O6S and a molecular weight of 474.49 g/mol. Its IUPAC name is methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID43940217
Molecular FormulaC25H18N2O6S
Molecular Weight474.49 g/mol
Exact Mass474.09
IUPAC Namemethyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCOC(=O)Cn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc3c(cc21)OCO3
InChIInChI=1S/C25H18N2O6S/c1-30-22(28)12-27-16-10-19-20(32-13-31-19)11-21(16)34-25(27)26-24(29)23-14-6-2-4-8-17(14)33-18-9-5-3-7-15(18)23/h2-11,23H,12-13H2,1H3/b26-25+
InChIKeyUYOSWZLNWIJWFB-OCEACIFDSA-N
XLogP3.97
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940025
methyl 2-[6-(cyclopropanecarbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508751
methyl 2-[6-(2-thiophen-2-ylacetyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41340106
methyl 2-[6-(4-benzylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007186
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-(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-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43945499
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43979595
methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007151
methyl 2-[6-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 44960797
methyl 2-[2-(2-chlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40997413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 43940217) is methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is COC(=O)Cn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc3c(cc21)OCO3.
What is the InChIKey of methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is UYOSWZLNWIJWFB-OCEACIFDSA-N. The full InChI is InChI=1S/C25H18N2O6S/c1-30-22(28)12-27-16-10-19-20(32-13-31-19)11-21(16)34-25(27)26-24(29)23-14-6-2-4-8-17(14)33-18-9-5-3-7-15(18)23/h2-11,23H,12-13H2,1H3/b26-25+.
What are the key properties of methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 474.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 43940217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).