ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

C20H18N2O5S2 — CID 41135213

IUPACethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H18N2O5S2/c1-2-25-19(24)7-8-22-14-10-15-16(27-12-26-15)11-17(14)29-20(22)21-18(23)6-5-13-4-3-9-28-13/h3-6,9-11H,2,7-8,12H2,1H3/b6-5+,21-20-
InChIKeyIRHNQBFYFNRNAS-NKMMNDJQSA-N
MW430.51 g/mol
LogP3.59
Rot. Bonds6

About ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate

ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (PubChem CID 41135213) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
PubChem CID41135213
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Nameethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H18N2O5S2/c1-2-25-19(24)7-8-22-14-10-15-16(27-12-26-15)11-17(14)29-20(22)21-18(23)6-5-13-4-3-9-28-13/h3-6,9-11H,2,7-8,12H2,1H3/b6-5+,21-20-
InChIKeyIRHNQBFYFNRNAS-NKMMNDJQSA-N
XLogP3.59
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371
methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006596
(E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41126176
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134945
ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007084
ethyl 3-[6-(4-cyanobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135047
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136331
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43978904

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The IUPAC name of ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate (CID 41135213) is ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
The InChIKey is IRHNQBFYFNRNAS-NKMMNDJQSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-2-25-19(24)7-8-22-14-10-15-16(27-12-26-15)11-17(14)29-20(22)21-18(23)6-5-13-4-3-9-28-13/h3-6,9-11H,2,7-8,12H2,1H3/b6-5+,21-20-.
What are the key properties of ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate?
ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate has a molecular weight of 430.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate is sourced from PubChem (CID 41135213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).