methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C22H22N2O7S2 — CID 41135783

IUPACmethyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H22N2O7S2/c1-14-3-5-15(6-4-14)33(27,28)10-8-20(25)23-22-24(9-7-21(26)29-2)16-11-17-18(31-13-30-17)12-19(16)32-22/h3-6,11-12H,7-10,13H2,1-2H3/b23-22-
InChIKeyGFNGTQOTBMSWQH-FCQUAONHSA-N
MW490.56 g/mol
LogP2.59
Rot. Bonds7

About methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41135783) has the molecular formula C22H22N2O7S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
PubChem CID41135783
Molecular FormulaC22H22N2O7S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Namemethyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H22N2O7S2/c1-14-3-5-15(6-4-14)33(27,28)10-8-20(25)23-22-24(9-7-21(26)29-2)16-11-17-18(31-13-30-17)12-19(16)32-22/h3-6,11-12H,7-10,13H2,1-2H3/b23-22-
InChIKeyGFNGTQOTBMSWQH-FCQUAONHSA-N
XLogP2.59
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408130
ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979228
methyl 2-[6-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41087432
methyl 3-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136476
4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 41087309
methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40849629
methyl 3-[2-(2-phenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 7541224
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
methyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134942
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The IUPAC name of methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41135783) is methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.
What is the SMILES notation for methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The canonical SMILES for methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The InChIKey is GFNGTQOTBMSWQH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O7S2/c1-14-3-5-15(6-4-14)33(27,28)10-8-20(25)23-22-24(9-7-21(26)29-2)16-11-17-18(31-13-30-17)12-19(16)32-22/h3-6,11-12H,7-10,13H2,1-2H3/b23-22-.
What are the key properties of methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 490.56 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41135783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).