ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride

C55H81ClN6O14S4 — CID 162201634

IUPACethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
SMILESCCCCCCCCN1C(=O)/C(=C2\SCC(=O)N2CC(=O)OCC)CC1=S.CCCCCCCCN1C(=O)C/C(=C2/SCC(=O)N2CC(=O)O)C1=O.CCCCCCCCN1C(=O)C/C(=C2/SCC(=O)N2CC(=O)OCC)C1=O.Cl
InChIInChI=1S/C19H28N2O5S.C19H28N2O4S2.C17H24N2O5S.ClH/c1-3-5-6-7-8-9-10-20-15(22)11-14(18(20)25)19-21(16(23)13-27-19)12-17(24)26-4-2;1-3-5-6-7-8-9-10-20-16(26)11-14(18(20)24)19-21(15(22)13-27-19)12-17(23)25-4-2;1-2-3-4-5-6-7-8-18-13(20)9-12(16(18)24)17-19(10-15(22)23)14(21)11-25-17;/h2*3-13H2,1-2H3;2-11H2,1H3,(H,22,23);1H/b2*19-14-;17-12-;
InChIKeyYATVNDFYSUOTTF-DDGANRRTSA-N
MW1214.00 g/mol
LogP8.11
Rot. Bonds29

About ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride

ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride (PubChem CID 162201634) has the molecular formula C55H81ClN6O14S4 and a molecular weight of 1214.00 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
PubChem CID162201634
Molecular FormulaC55H81ClN6O14S4
Molecular Weight1214.00 g/mol
Exact Mass1212.44
IUPAC Nameethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
SMILESCCCCCCCCN1C(=O)/C(=C2\SCC(=O)N2CC(=O)OCC)CC1=S.CCCCCCCCN1C(=O)C/C(=C2/SCC(=O)N2CC(=O)O)C1=O.CCCCCCCCN1C(=O)C/C(=C2/SCC(=O)N2CC(=O)OCC)C1=O.Cl
InChIInChI=1S/C19H28N2O5S.C19H28N2O4S2.C17H24N2O5S.ClH/c1-3-5-6-7-8-9-10-20-15(22)11-14(18(20)25)19-21(16(23)13-27-19)12-17(24)26-4-2;1-3-5-6-7-8-9-10-20-16(26)11-14(18(20)24)19-21(15(22)13-27-19)12-17(23)25-4-2;1-2-3-4-5-6-7-8-18-13(20)9-12(16(18)24)17-19(10-15(22)23)14(21)11-25-17;/h2*3-13H2,1-2H3;2-11H2,1H3,(H,22,23);1H/b2*19-14-;17-12-;
InChIKeyYATVNDFYSUOTTF-DDGANRRTSA-N
XLogP8.11
TPSA245.90 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.00
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride with MolForge

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Related Compounds

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3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
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ethyl 2-[5-(1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
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ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
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ethyl 2-[3-(2-ethoxy-2-oxoethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
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CID 43378323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
The IUPAC name of ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride (CID 162201634) is ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
The canonical SMILES for ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride is CCCCCCCCN1C(=O)/C(=C2\SCC(=O)N2CC(=O)OCC)CC1=S.CCCCCCCCN1C(=O)C/C(=C2/SCC(=O)N2CC(=O)O)C1=O.CCCCCCCCN1C(=O)C/C(=C2/SCC(=O)N2CC(=O)OCC)C1=O.Cl.
What is the InChIKey of ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
The InChIKey is YATVNDFYSUOTTF-DDGANRRTSA-N. The full InChI is InChI=1S/C19H28N2O5S.C19H28N2O4S2.C17H24N2O5S.ClH/c1-3-5-6-7-8-9-10-20-15(22)11-14(18(20)25)19-21(16(23)13-27-19)12-17(24)26-4-2;1-3-5-6-7-8-9-10-20-16(26)11-14(18(20)24)19-21(15(22)13-27-19)12-17(23)25-4-2;1-2-3-4-5-6-7-8-18-13(20)9-12(16(18)24)17-19(10-15(22)23)14(21)11-25-17;/h2*3-13H2,1-2H3;2-11H2,1H3,(H,22,23);1H/b2*19-14-;17-12-;.
What are the key properties of ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride has a molecular weight of 1214.00 g/mol, XLogP of 8.11, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 162201634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).