ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate

C14H10ClFN4O3S — CID 19939915

IUPACethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(C)ns2)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C14H10ClFN4O3S/c1-3-23-13(22)8-5-20(14-17-6(2)19-24-14)12-7(10(8)21)4-9(16)11(15)18-12/h4-5H,3H2,1-2H3
InChIKeyOWKFEZMXXMBWMA-UHFFFAOYSA-N
MW368.78 g/mol
LogP2.51
Rot. Bonds3

About ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 19939915) has the molecular formula C14H10ClFN4O3S and a molecular weight of 368.78 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID19939915
Molecular FormulaC14H10ClFN4O3S
Molecular Weight368.78 g/mol
Exact Mass368.01
IUPAC Nameethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(C)ns2)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C14H10ClFN4O3S/c1-3-23-13(22)8-5-20(14-17-6(2)19-24-14)12-7(10(8)21)4-9(16)11(15)18-12/h4-5H,3H2,1-2H3
InChIKeyOWKFEZMXXMBWMA-UHFFFAOYSA-N
XLogP2.51
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 19939915) is ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nc(C)ns2)c2nc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is OWKFEZMXXMBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O3S/c1-3-23-13(22)8-5-20(14-17-6(2)19-24-14)12-7(10(8)21)4-9(16)11(15)18-12/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 368.78 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 19939915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).