7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid

C17H17N5O3S — CID 146344698

IUPAC7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESC=CC1CN(c2cc(C)c3c(n2)N(c2ncns2)CC(C(=O)O)C3=O)C1
InChIInChI=1S/C17H17N5O3S/c1-3-10-5-21(6-10)12-4-9(2)13-14(23)11(16(24)25)7-22(15(13)20-12)17-18-8-19-26-17/h3-4,8,10-11H,1,5-7H2,2H3,(H,24,25)
InChIKeyNTTADWAGQXSEJG-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.90
Rot. Bonds4

About 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid

7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146344698) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
PubChem CID146344698
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
SMILESC=CC1CN(c2cc(C)c3c(n2)N(c2ncns2)CC(C(=O)O)C3=O)C1
InChIInChI=1S/C17H17N5O3S/c1-3-10-5-21(6-10)12-4-9(2)13-14(23)11(16(24)25)7-22(15(13)20-12)17-18-8-19-26-17/h3-4,8,10-11H,1,5-7H2,2H3,(H,24,25)
InChIKeyNTTADWAGQXSEJG-UHFFFAOYSA-N
XLogP1.90
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid (CID 146344698) is 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid is C=CC1CN(c2cc(C)c3c(n2)N(c2ncns2)CC(C(=O)O)C3=O)C1.
What is the InChIKey of 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is NTTADWAGQXSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-3-10-5-21(6-10)12-4-9(2)13-14(23)11(16(24)25)7-22(15(13)20-12)17-18-8-19-26-17/h3-4,8,10-11H,1,5-7H2,2H3,(H,24,25).
What are the key properties of 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid?
7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethenylazetidin-1-yl)-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146344698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).