6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C20H16FN3O4S — CID 134226643

IUPAC6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4cccc5scnc45)C3)cc2N1
InChIInChI=1S/C20H16FN3O4S/c21-13-5-16-14(23-18(25)9-28-16)4-12(13)20(26)24-6-11(7-24)8-27-15-2-1-3-17-19(15)22-10-29-17/h1-5,10-11H,6-9H2,(H,23,25)
InChIKeyAFFRVHXSDVFBCP-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.92
Rot. Bonds4

About 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226643) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226643
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4cccc5scnc45)C3)cc2N1
InChIInChI=1S/C20H16FN3O4S/c21-13-5-16-14(23-18(25)9-28-16)4-12(13)20(26)24-6-11(7-24)8-27-15-2-1-3-17-19(15)22-10-29-17/h1-5,10-11H,6-9H2,(H,23,25)
InChIKeyAFFRVHXSDVFBCP-UHFFFAOYSA-N
XLogP2.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226583
6-[3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226683
6-[3-[[4-chloro-2-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226469
6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226324
6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226679
6-[3-[[4-chloro-2-(1-methylpyrazol-3-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226513
6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226347
2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226665
7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134239099
6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226338
methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
CID 134226366

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226643) is 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4cccc5scnc45)C3)cc2N1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is AFFRVHXSDVFBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c21-13-5-16-14(23-18(25)9-28-16)4-12(13)20(26)24-6-11(7-24)8-27-15-2-1-3-17-19(15)22-10-29-17/h1-5,10-11H,6-9H2,(H,23,25).
What are the key properties of 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 413.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).