6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one

C22H19ClFN3O3S — CID 139666358

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccc(F)cc1
InChIInChI=1S/C22H19ClFN3O3S/c23-14-10-17(19-13-31-22-25-6-8-27(19)22)21-18(11-14)26(20(28)12-30-21)7-1-9-29-16-4-2-15(24)3-5-16/h2-5,10-11,13H,1,6-9,12H2
InChIKeyWQSPKDDFSJMZHW-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.39
Rot. Bonds6

About 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one (PubChem CID 139666358) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one
PubChem CID139666358
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccc(F)cc1
InChIInChI=1S/C22H19ClFN3O3S/c23-14-10-17(19-13-31-22-25-6-8-27(19)22)21-18(11-14)26(20(28)12-30-21)7-1-9-29-16-4-2-15(24)3-5-16/h2-5,10-11,13H,1,6-9,12H2
InChIKeyWQSPKDDFSJMZHW-UHFFFAOYSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one (CID 139666358) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one is O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccc(F)cc1.
What is the InChIKey of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one?
The InChIKey is WQSPKDDFSJMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c23-14-10-17(19-13-31-22-25-6-8-27(19)22)21-18(11-14)26(20(28)12-30-21)7-1-9-29-16-4-2-15(24)3-5-16/h2-5,10-11,13H,1,6-9,12H2.
What are the key properties of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one has a molecular weight of 459.93 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-[3-(4-fluorophenoxy)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 139666358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).