ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate

C17H14ClN3O3S — CID 10068087

IUPACethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(Cl)c3)n2)c(=O)[nH]c1C
InChIInChI=1S/C17H14ClN3O3S/c1-3-24-17(23)11-7-12(15(22)20-9(11)2)13-8-25-16(21-13)10-4-5-19-14(18)6-10/h4-8H,3H2,1-2H3,(H,20,22)
InChIKeyFTQZKKZJHPMZQD-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.70
Rot. Bonds4

About ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 10068087) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID10068087
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Nameethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(Cl)c3)n2)c(=O)[nH]c1C
InChIInChI=1S/C17H14ClN3O3S/c1-3-24-17(23)11-7-12(15(22)20-9(11)2)13-8-25-16(21-13)10-4-5-19-14(18)6-10/h4-8H,3H2,1-2H3,(H,20,22)
InChIKeyFTQZKKZJHPMZQD-UHFFFAOYSA-N
XLogP3.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-ethyl-6-oxo-5-(2-(4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 9820021
ethyl 5-[2-[2-[2-(diethylamino)ethylamino]-4-pyridinyl]-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 9981456
Ethyl 2-cyclopropyl-6-oxo-5-(2-(4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 9999043
(1-methylpiperidin-3-yl) 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10094686
ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 10250263
2-Isopropyl-6-oxo-5-(2-pyridin-4-yl-thiazol-4-yl)-1,6-dihydro-pyridine-3-carboxylic acid 2-pyrrolidin-1-yl-ethyl ester
CID 10252593
ethyl 6-oxo-2-propyl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10339079
2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10366241
ethyl 6-oxo-2-(phenylmethoxymethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10366345
3-(diethylamino)propyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10389267
Ethyl 2-methyl-6-oxo-5-(2-(2-(amino)-4-pyridinyl)-1,3-thiazol-4-yl)-1,6-dihydro-3-pyridinecarboxylate
CID 10405971
2-Isopropyl-6-oxo-5-(2-pyridin-4-yl-thiazol-4-yl)-1,6-dihydro-pyridine-3-carboxylic acid 2-diethylamino-ethyl ester
CID 10433386

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 10068087) is ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(-c2csc(-c3ccnc(Cl)c3)n2)c(=O)[nH]c1C.
What is the InChIKey of ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is FTQZKKZJHPMZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-3-24-17(23)11-7-12(15(22)20-9(11)2)13-8-25-16(21-13)10-4-5-19-14(18)6-10/h4-8H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 375.84 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10068087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).