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

C22H21BrClN3O3S — CID 139666253

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccccc1
InChIInChI=1S/C22H20ClN3O3S.BrH/c23-15-11-17(19-14-30-22-24-7-9-26(19)22)21-18(12-15)25(20(27)13-29-21)8-4-10-28-16-5-2-1-3-6-16;/h1-3,5-6,11-12,14H,4,7-10,13H2;1H
InChIKeyUHJLGXKSQYCENP-UHFFFAOYSA-N
MW522.85 g/mol
LogP4.83
Rot. Bonds6

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

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666253) has the molecular formula C22H21BrClN3O3S and a molecular weight of 522.85 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide.

Molecular Properties

Compound Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666253
Molecular FormulaC22H21BrClN3O3S
Molecular Weight522.85 g/mol
Exact Mass521.02
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccccc1
InChIInChI=1S/C22H20ClN3O3S.BrH/c23-15-11-17(19-14-30-22-24-7-9-26(19)22)21-18(12-15)25(20(27)13-29-21)8-4-10-28-16-5-2-1-3-6-16;/h1-3,5-6,11-12,14H,4,7-10,13H2;1H
InChIKeyUHJLGXKSQYCENP-UHFFFAOYSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.85
LogP ≤ 54.83
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-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide?
The IUPAC name of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666253) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide.
What is the SMILES notation for 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide?
The canonical SMILES for 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide is Br.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCOc1ccccc1.
What is the InChIKey of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is UHJLGXKSQYCENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S.BrH/c23-15-11-17(19-14-30-22-24-7-9-26(19)22)21-18(12-15)25(20(27)13-29-21)8-4-10-28-16-5-2-1-3-6-16;/h1-3,5-6,11-12,14H,4,7-10,13H2;1H.
What are the key properties of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 522.85 g/mol, XLogP of 4.83, 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-phenoxypropyl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).