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

C22H20BrCl2N3O3S — CID 139666247

IUPAC6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2N3O3S.BrH/c23-14-2-4-16(5-3-14)29-9-1-7-26-18-11-15(24)10-17(21(18)30-12-20(26)28)19-13-31-22-25-6-8-27(19)22;/h2-5,10-11,13H,1,6-9,12H2;1H
InChIKeyNLLWJCKNYYEVFT-UHFFFAOYSA-N
MW557.30 g/mol
LogP5.48
Rot. Bonds6

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

6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666247) has the molecular formula C22H20BrCl2N3O3S and a molecular weight of 557.30 g/mol. Its IUPAC name is 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide.

Molecular Properties

Compound Name6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666247
Molecular FormulaC22H20BrCl2N3O3S
Molecular Weight557.30 g/mol
Exact Mass554.98
IUPAC Name6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2N3O3S.BrH/c23-14-2-4-16(5-3-14)29-9-1-7-26-18-11-15(24)10-17(21(18)30-12-20(26)28)19-13-31-22-25-6-8-27(19)22;/h2-5,10-11,13H,1,6-9,12H2;1H
InChIKeyNLLWJCKNYYEVFT-UHFFFAOYSA-N
XLogP5.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.30
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide?
The IUPAC name of 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666247) is 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide.
What is the SMILES notation for 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide?
The canonical SMILES for 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide is Br.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is NLLWJCKNYYEVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S.BrH/c23-14-2-4-16(5-3-14)29-9-1-7-26-18-11-15(24)10-17(21(18)30-12-20(26)28)19-13-31-22-25-6-8-27(19)22;/h2-5,10-11,13H,1,6-9,12H2;1H.
What are the key properties of 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 557.30 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-(4-chlorophenoxy)propyl]-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).