ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

C17H12N2O3S2 — CID 59516504

IUPACethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(S)cnc2n2c1sc1ccccc12
InChIInChI=1S/C17H12N2O3S2/c1-2-22-17(21)13-14(20)10-7-9(23)8-18-15(10)19-11-5-3-4-6-12(11)24-16(13)19/h3-8,23H,2H2,1H3
InChIKeyOFVISQDRWZFAIM-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.53
Rot. Bonds2

About ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 59516504) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID59516504
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Nameethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1c(=O)c2cc(S)cnc2n2c1sc1ccccc12
InChIInChI=1S/C17H12N2O3S2/c1-2-22-17(21)13-14(20)10-7-9(23)8-18-15(10)19-11-5-3-4-6-12(11)24-16(13)19/h3-8,23H,2H2,1H3
InChIKeyOFVISQDRWZFAIM-UHFFFAOYSA-N
XLogP3.53
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate (CID 59516504) is ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is CCOC(=O)c1c(=O)c2cc(S)cnc2n2c1sc1ccccc12.
What is the InChIKey of ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is OFVISQDRWZFAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c1-2-22-17(21)13-14(20)10-7-9(23)8-18-15(10)19-11-5-3-4-6-12(11)24-16(13)19/h3-8,23H,2H2,1H3.
What are the key properties of ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate?
ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-3-sulfanyl-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 59516504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).