ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

C14H11ClN4O4S — CID 142435577

IUPACethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(Cl)cc(NO)c2c1=O
InChIInChI=1S/C14H11ClN4O4S/c1-2-23-13(21)7-6-19(14-16-3-4-24-14)12-10(11(7)20)8(18-22)5-9(15)17-12/h3-6,22H,2H2,1H3,(H,17,18)
InChIKeyJPTVMGNIQCUIGS-UHFFFAOYSA-N
MW366.79 g/mol
LogP2.47
Rot. Bonds4

About ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (PubChem CID 142435577) has the molecular formula C14H11ClN4O4S and a molecular weight of 366.79 g/mol. Its IUPAC name is ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
PubChem CID142435577
Molecular FormulaC14H11ClN4O4S
Molecular Weight366.79 g/mol
Exact Mass366.02
IUPAC Nameethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(Cl)cc(NO)c2c1=O
InChIInChI=1S/C14H11ClN4O4S/c1-2-23-13(21)7-6-19(14-16-3-4-24-14)12-10(11(7)20)8(18-22)5-9(15)17-12/h3-6,22H,2H2,1H3,(H,17,18)
InChIKeyJPTVMGNIQCUIGS-UHFFFAOYSA-N
XLogP2.47
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (CID 142435577) is ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nccs2)c2nc(Cl)cc(NO)c2c1=O.
What is the InChIKey of ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is JPTVMGNIQCUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O4S/c1-2-23-13(21)7-6-19(14-16-3-4-24-14)12-10(11(7)20)8(18-22)5-9(15)17-12/h3-6,22H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 366.79 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-(hydroxyamino)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 142435577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).