6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C20H16FN3O4S — CID 134226372

IUPAC6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(OCc4ccc5scnc5c4)C3)cc2N1
InChIInChI=1S/C20H16FN3O4S/c21-14-5-17-15(23-19(25)9-28-17)4-13(14)20(26)24-6-12(7-24)27-8-11-1-2-18-16(3-11)22-10-29-18/h1-5,10,12H,6-9H2,(H,23,25)
InChIKeyBWKHFEJMACNVME-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.81
Rot. Bonds4

About 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226372) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226372
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(OCc4ccc5scnc5c4)C3)cc2N1
InChIInChI=1S/C20H16FN3O4S/c21-14-5-17-15(23-19(25)9-28-17)4-13(14)20(26)24-6-12(7-24)27-8-11-1-2-18-16(3-11)22-10-29-18/h1-5,10,12H,6-9H2,(H,23,25)
InChIKeyBWKHFEJMACNVME-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226372) is 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(OCc4ccc5scnc5c4)C3)cc2N1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is BWKHFEJMACNVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c21-14-5-17-15(23-19(25)9-28-17)4-13(14)20(26)24-6-12(7-24)27-8-11-1-2-18-16(3-11)22-10-29-18/h1-5,10,12H,6-9H2,(H,23,25).
What are the key properties of 6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-(1,3-benzothiazol-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 413.43 g/mol, XLogP of 2.81, 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-5-ylmethoxy)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).