2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C21H20N4O4S2 — CID 143786781

IUPAC2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESO=C(NCCOS)c1c(=O)c2ccc(N3CCOCC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C21H20N4O4S2/c26-18-13-5-6-16(24-8-11-28-12-9-24)23-19(13)25-14-3-1-2-4-15(14)31-21(25)17(18)20(27)22-7-10-29-30/h1-6,30H,7-12H2,(H,22,27)
InChIKeyKXRJICYREZRUBX-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.49
Rot. Bonds5

About 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 143786781) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID143786781
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESO=C(NCCOS)c1c(=O)c2ccc(N3CCOCC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C21H20N4O4S2/c26-18-13-5-6-16(24-8-11-28-12-9-24)23-19(13)25-14-3-1-2-4-15(14)31-21(25)17(18)20(27)22-7-10-29-30/h1-6,30H,7-12H2,(H,22,27)
InChIKeyKXRJICYREZRUBX-UHFFFAOYSA-N
XLogP2.49
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 143786781) is 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is O=C(NCCOS)c1c(=O)c2ccc(N3CCOCC3)nc2n2c1sc1ccccc12.
What is the InChIKey of 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is KXRJICYREZRUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c26-18-13-5-6-16(24-8-11-28-12-9-24)23-19(13)25-14-3-1-2-4-15(14)31-21(25)17(18)20(27)22-7-10-29-30/h1-6,30H,7-12H2,(H,22,27).
What are the key properties of 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 143786781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).