5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

C19H13ClN4O3S — CID 18969092

IUPAC5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(-c2nccs2)c2nc(Cl)cc(NCc3ccccc3)c2c1=O
InChIInChI=1S/C19H13ClN4O3S/c20-14-8-13(22-9-11-4-2-1-3-5-11)15-16(25)12(18(26)27)10-24(17(15)23-14)19-21-6-7-28-19/h1-8,10H,9H2,(H,22,23)(H,26,27)
InChIKeyXMZVDDBBYQGNRH-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.81
Rot. Bonds5

About 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 18969092) has the molecular formula C19H13ClN4O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID18969092
Molecular FormulaC19H13ClN4O3S
Molecular Weight412.86 g/mol
Exact Mass412.04
IUPAC Name5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(-c2nccs2)c2nc(Cl)cc(NCc3ccccc3)c2c1=O
InChIInChI=1S/C19H13ClN4O3S/c20-14-8-13(22-9-11-4-2-1-3-5-11)15-16(25)12(18(26)27)10-24(17(15)23-14)19-21-6-7-28-19/h1-8,10H,9H2,(H,22,23)(H,26,27)
InChIKeyXMZVDDBBYQGNRH-UHFFFAOYSA-N
XLogP3.81
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 18969092) is 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(-c2nccs2)c2nc(Cl)cc(NCc3ccccc3)c2c1=O.
What is the InChIKey of 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is XMZVDDBBYQGNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S/c20-14-8-13(22-9-11-4-2-1-3-5-11)15-16(25)12(18(26)27)10-24(17(15)23-14)19-21-6-7-28-19/h1-8,10H,9H2,(H,22,23)(H,26,27).
What are the key properties of 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 412.86 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 18969092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).