methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate

C27H21N4O3S+ — CID 2321427

IUPACmethyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc(C(=O)Nc4nccs4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H20N4O3S/c1-34-26(33)20-8-6-18(7-9-20)17-31-13-10-19(11-14-31)24-16-22(21-4-2-3-5-23(21)29-24)25(32)30-27-28-12-15-35-27/h2-16H,17H2,1H3/p+1
InChIKeyHZGKEAGYUSCPJF-UHFFFAOYSA-O
MW481.56 g/mol
LogP4.73
Rot. Bonds6

About methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 2321427) has the molecular formula C27H21N4O3S+ and a molecular weight of 481.56 g/mol. Its IUPAC name is methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID2321427
Molecular FormulaC27H21N4O3S+
Molecular Weight481.56 g/mol
Exact Mass481.13
IUPAC Namemethyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc(C(=O)Nc4nccs4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H20N4O3S/c1-34-26(33)20-8-6-18(7-9-20)17-31-13-10-19(11-14-31)24-16-22(21-4-2-3-5-23(21)29-24)25(32)30-27-28-12-15-35-27/h2-16H,17H2,1H3/p+1
InChIKeyHZGKEAGYUSCPJF-UHFFFAOYSA-O
XLogP4.73
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2322249
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
methyl 4-[(2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 2220860
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
methyl 4-methyl-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoate
CID 26198220
2-(4-ethylphenyl)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 3828512
methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 46519301
dimethyl 5-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1291458
2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 95812944
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
2-(4-ethylphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 3558127
dimethyl 2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 2089041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 2321427) is methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2ccc(-c3cc(C(=O)Nc4nccs4)c4ccccc4n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is HZGKEAGYUSCPJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20N4O3S/c1-34-26(33)20-8-6-18(7-9-20)17-31-13-10-19(11-14-31)24-16-22(21-4-2-3-5-23(21)29-24)25(32)30-27-28-12-15-35-27/h2-16H,17H2,1H3/p+1.
What are the key properties of methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 481.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(1,3-thiazol-2-ylcarbamoyl)quinolin-2-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 2321427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).