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

C21H18FN3O4S — CID 134226269

IUPAC6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COCc4ccc5scnc5c4)C3)cc2N1
InChIInChI=1S/C21H18FN3O4S/c22-15-5-18-16(24-20(26)10-29-18)4-14(15)21(27)25-6-13(7-25)9-28-8-12-1-2-19-17(3-12)23-11-30-19/h1-5,11,13H,6-10H2,(H,24,26)
InChIKeyPLPHKKYLINMOLD-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.06
Rot. Bonds5

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

6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226269) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226269
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COCc4ccc5scnc5c4)C3)cc2N1
InChIInChI=1S/C21H18FN3O4S/c22-15-5-18-16(24-20(26)10-29-18)4-14(15)21(27)25-6-13(7-25)9-28-8-12-1-2-19-17(3-12)23-11-30-19/h1-5,11,13H,6-10H2,(H,24,26)
InChIKeyPLPHKKYLINMOLD-UHFFFAOYSA-N
XLogP3.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226269) is 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COCc4ccc5scnc5c4)C3)cc2N1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is PLPHKKYLINMOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c22-15-5-18-16(24-20(26)10-29-18)4-14(15)21(27)25-6-13(7-25)9-28-8-12-1-2-19-17(3-12)23-11-30-19/h1-5,11,13H,6-10H2,(H,24,26).
What are the key properties of 6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-(1,3-benzothiazol-5-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 427.46 g/mol, XLogP of 3.06, 5 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-ylmethoxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).