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

C21H27BrClN3O2S — CID 139666264

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.CCCCCCCCN1C(=O)COc2c(C3=CSC4=NCCN34)cc(Cl)cc21
InChIInChI=1S/C21H26ClN3O2S.BrH/c1-2-3-4-5-6-7-9-24-17-12-15(22)11-16(20(17)27-13-19(24)26)18-14-28-21-23-8-10-25(18)21;/h11-12,14H,2-10,13H2,1H3;1H
InChIKeyTUOQSFGSDIGDQU-UHFFFAOYSA-N
MW500.89 g/mol
LogP5.72
Rot. Bonds8

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

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666264) has the molecular formula C21H27BrClN3O2S and a molecular weight of 500.89 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide.

Molecular Properties

Compound Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666264
Molecular FormulaC21H27BrClN3O2S
Molecular Weight500.89 g/mol
Exact Mass499.07
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.CCCCCCCCN1C(=O)COc2c(C3=CSC4=NCCN34)cc(Cl)cc21
InChIInChI=1S/C21H26ClN3O2S.BrH/c1-2-3-4-5-6-7-9-24-17-12-15(22)11-16(20(17)27-13-19(24)26)18-14-28-21-23-8-10-25(18)21;/h11-12,14H,2-10,13H2,1H3;1H
InChIKeyTUOQSFGSDIGDQU-UHFFFAOYSA-N
XLogP5.72
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.89
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-octyl-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-octyl-1,4-benzoxazin-3-one;hydrobromide (CID 139666264) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-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-octyl-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-octyl-1,4-benzoxazin-3-one;hydrobromide is Br.CCCCCCCCN1C(=O)COc2c(C3=CSC4=NCCN34)cc(Cl)cc21.
What is the InChIKey of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is TUOQSFGSDIGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S.BrH/c1-2-3-4-5-6-7-9-24-17-12-15(22)11-16(20(17)27-13-19(24)26)18-14-28-21-23-8-10-25(18)21;/h11-12,14H,2-10,13H2,1H3;1H.
What are the key properties of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-octyl-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 500.89 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-octyl-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).