ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C22H22N2O5S2 — CID 41127139

IUPACethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H22N2O5S2/c1-4-27-20(25)11-24-16-9-17-18(29-12-28-17)10-19(16)31-22(24)23-21(26)14-5-7-15(8-6-14)30-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b23-22-
InChIKeyFOKUUDWWWKBAFY-FCQUAONHSA-N
MW458.56 g/mol
LogP4.24
Rot. Bonds6

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

ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41127139) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID41127139
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Nameethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H22N2O5S2/c1-4-27-20(25)11-24-16-9-17-18(29-12-28-17)10-19(16)31-22(24)23-21(26)14-5-7-15(8-6-14)30-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b23-22-
InChIKeyFOKUUDWWWKBAFY-FCQUAONHSA-N
XLogP4.24
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007243
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
ethyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508737
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-fluorobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508699
ethyl 2-[2-(4-phenylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40997422
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134945
ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135047
methyl 2-[6-(3,4-dimethylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40508736
ethyl 2-[2-(3-bromobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16821966
methyl 2-[2-(3-propan-2-ylsulfanylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41127057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41127139) is ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC(C)C)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is FOKUUDWWWKBAFY-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-4-27-20(25)11-24-16-9-17-18(29-12-28-17)10-19(16)31-22(24)23-21(26)14-5-7-15(8-6-14)30-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b23-22-.
What are the key properties of ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 458.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-propan-2-ylsulfanylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41127139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).