ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C23H23ClN2O7S2 — CID 43979228

IUPACethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C23H23ClN2O7S2/c1-2-31-22(28)7-9-26-17-13-18-19(33-11-10-32-18)14-20(17)34-23(26)25-21(27)8-12-35(29,30)16-5-3-15(24)4-6-16/h3-6,13-14H,2,7-12H2,1H3/b25-23-
InChIKeyIKVKOMIJOASMMB-BZZOAKBMSA-N
MW539.03 g/mol
LogP3.37
Rot. Bonds8

About ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 43979228) has the molecular formula C23H23ClN2O7S2 and a molecular weight of 539.03 g/mol. Its IUPAC name is ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
PubChem CID43979228
Molecular FormulaC23H23ClN2O7S2
Molecular Weight539.03 g/mol
Exact Mass538.06
IUPAC Nameethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C23H23ClN2O7S2/c1-2-31-22(28)7-9-26-17-13-18-19(33-11-10-32-18)14-20(17)34-23(26)25-21(27)8-12-35(29,30)16-5-3-15(24)4-6-16/h3-6,13-14H,2,7-12H2,1H3/b25-23-
InChIKeyIKVKOMIJOASMMB-BZZOAKBMSA-N
XLogP3.37
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135783
ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136395
ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979128
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41048019
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136228
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
ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136199
ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136331
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408130
ethyl 3-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979140
ethyl 2-[6-[2-(4-chlorophenyl)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16912371
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 43979228) is ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
The InChIKey is IKVKOMIJOASMMB-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H23ClN2O7S2/c1-2-31-22(28)7-9-26-17-13-18-19(33-11-10-32-18)14-20(17)34-23(26)25-21(27)8-12-35(29,30)16-5-3-15(24)4-6-16/h3-6,13-14H,2,7-12H2,1H3/b25-23-.
What are the key properties of ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?
ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 539.03 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43979228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).