ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate

C21H15ClFN3O4S — CID 161427490

IUPACethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2nccc3c2N=C(COc2ccc(F)c(Cl)c2)CC3=O)cs1
InChIInChI=1S/C21H15ClFN3O4S/c1-2-29-21(28)20-26-16(10-31-20)19-18-13(5-6-24-19)17(27)7-11(25-18)9-30-12-3-4-15(23)14(22)8-12/h3-6,8,10H,2,7,9H2,1H3
InChIKeyVXOGXFMVULQVCO-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.91
Rot. Bonds6

About ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate (PubChem CID 161427490) has the molecular formula C21H15ClFN3O4S and a molecular weight of 459.89 g/mol. Its IUPAC name is ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate
PubChem CID161427490
Molecular FormulaC21H15ClFN3O4S
Molecular Weight459.89 g/mol
Exact Mass459.05
IUPAC Nameethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2nccc3c2N=C(COc2ccc(F)c(Cl)c2)CC3=O)cs1
InChIInChI=1S/C21H15ClFN3O4S/c1-2-29-21(28)20-26-16(10-31-20)19-18-13(5-6-24-19)17(27)7-11(25-18)9-30-12-3-4-15(23)14(22)8-12/h3-6,8,10H,2,7,9H2,1H3
InChIKeyVXOGXFMVULQVCO-UHFFFAOYSA-N
XLogP4.91
TPSA90.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

2-[(3-chloro-4-fluorophenoxy)methyl]-8-pyrazin-2-yl-3H-1,7-naphthyridin-4-one
CID 158646066
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]-3H-1,7-naphthyridin-4-one
CID 161302627
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]methyl]-3H-1,7-naphthyridin-4-one
CID 149075588
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 70801639
ethyl 4-(3-chloro-4,5-dimethoxyphenyl)-1,3-thiazole-2-carboxylate
CID 19375962
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[(1-propylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137130468
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137053281
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 2-amino-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]propanoate
CID 170885412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate (CID 161427490) is ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2nccc3c2N=C(COc2ccc(F)c(Cl)c2)CC3=O)cs1.
What is the InChIKey of ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is VXOGXFMVULQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4S/c1-2-29-21(28)20-26-16(10-31-20)19-18-13(5-6-24-19)17(27)7-11(25-18)9-30-12-3-4-15(23)14(22)8-12/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 459.89 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-chloro-4-fluorophenoxy)methyl]-4-oxo-3H-1,7-naphthyridin-8-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 161427490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).