3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid

C21H22N2O5S2 — CID 6443846

IUPAC3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
SMILESCCN1C(=O)/C(=C/C=C/C=C2/C=CN(CCCS(=O)(=O)O)c3ccccc32)OC1=S
InChIInChI=1S/C21H22N2O5S2/c1-2-23-20(24)19(28-21(23)29)11-6-3-8-16-12-14-22(13-7-15-30(25,26)27)18-10-5-4-9-17(16)18/h3-6,8-12,14H,2,7,13,15H2,1H3,(H,25,26,27)/b6-3+,16-8-,19-11-
InChIKeyJLLWEASFMYXWPS-QOSSCOQVSA-N
MW446.55 g/mol
LogP3.29
Rot. Bonds7

About 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid

3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid (PubChem CID 6443846) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
PubChem CID6443846
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
SMILESCCN1C(=O)/C(=C/C=C/C=C2/C=CN(CCCS(=O)(=O)O)c3ccccc32)OC1=S
InChIInChI=1S/C21H22N2O5S2/c1-2-23-20(24)19(28-21(23)29)11-6-3-8-16-12-14-22(13-7-15-30(25,26)27)18-10-5-4-9-17(16)18/h3-6,8-12,14H,2,7,13,15H2,1H3,(H,25,26,27)/b6-3+,16-8-,19-11-
InChIKeyJLLWEASFMYXWPS-QOSSCOQVSA-N
XLogP3.29
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 10143112
4-[(4E)-4-[(E)-3-(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)prop-2-enylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 20608369
N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid
CID 171152275
(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259718
2-[(4Z)-4-[(E)-but-2-enylidene]quinolin-1-yl]ethanol
CID 171517553
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 100982111
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
(5E)-3-ethyl-5-[(9-oxofluoren-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 2187239
3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid
CID 6478399
4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid (CID 6443846) is 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid is CCN1C(=O)/C(=C/C=C/C=C2/C=CN(CCCS(=O)(=O)O)c3ccccc32)OC1=S.
What is the InChIKey of 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid?
The InChIKey is JLLWEASFMYXWPS-QOSSCOQVSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-2-23-20(24)19(28-21(23)29)11-6-3-8-16-12-14-22(13-7-15-30(25,26)27)18-10-5-4-9-17(16)18/h3-6,8-12,14H,2,7,13,15H2,1H3,(H,25,26,27)/b6-3+,16-8-,19-11-.
What are the key properties of 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid?
3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid has a molecular weight of 446.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6443846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).