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

C23H24N3O4S+ — CID 20608369

IUPAC4-[(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
SMILESC[n+]1cccc2oc(/C=C/C=C3\C=CN(CCCCS(=O)(=O)O)c4ccccc43)nc21
InChIInChI=1S/C23H23N3O4S/c1-25-14-7-11-21-23(25)24-22(30-21)12-6-8-18-13-16-26(15-4-5-17-31(27,28)29)20-10-3-2-9-19(18)20/h2-3,6-14,16H,4-5,15,17H2,1H3/p+1
InChIKeyCTWUMFYHIVWAJQ-UHFFFAOYSA-O
MW438.53 g/mol
LogP3.75
Rot. Bonds7

About 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

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 (PubChem CID 20608369) has the molecular formula C23H24N3O4S+ and a molecular weight of 438.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID20608369
Molecular FormulaC23H24N3O4S+
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name4-[(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
SMILESC[n+]1cccc2oc(/C=C/C=C3\C=CN(CCCCS(=O)(=O)O)c4ccccc43)nc21
InChIInChI=1S/C23H23N3O4S/c1-25-14-7-11-21-23(25)24-22(30-21)12-6-8-18-13-16-26(15-4-5-17-31(27,28)29)20-10-3-2-9-19(18)20/h2-3,6-14,16H,4-5,15,17H2,1H3/p+1
InChIKeyCTWUMFYHIVWAJQ-UHFFFAOYSA-O
XLogP3.75
TPSA87.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
6-[2-[3-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 74066560
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
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium
CID 85050785
N-ethyl-N-[[4-[(4E)-1-methyl-4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-2-yl]phenyl]methyl]ethanamine iodide
CID 158561279
2-[(4Z)-4-[(E)-but-2-enylidene]quinolin-1-yl]ethanol
CID 171517553
tributyl-[3-[(4E)-4-[(4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]phosphanium diiodide
CID 72793653
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-[4-(3-sulfopropyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
CID 162129777
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 100982111
[1-methyl-4-[3-(1-methylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium-3-yl]methanol
CID 174145762
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1cccc2oc(/C=C/C=C3\C=CN(CCCCS(=O)(=O)O)c4ccccc43)nc21.
What is the InChIKey of 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?
The InChIKey is CTWUMFYHIVWAJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O4S/c1-25-14-7-11-21-23(25)24-22(30-21)12-6-8-18-13-16-26(15-4-5-17-31(27,28)29)20-10-3-2-9-19(18)20/h2-3,6-14,16H,4-5,15,17H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 438.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20608369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).