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

C17H19BrClN3O3S — CID 139666236

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.COCCCN1C(=O)COc2c(C3=CSC4=NCCN34)cc(Cl)cc21
InChIInChI=1S/C17H18ClN3O3S.BrH/c1-23-6-2-4-20-13-8-11(18)7-12(16(13)24-9-15(20)22)14-10-25-17-19-3-5-21(14)17;/h7-8,10H,2-6,9H2,1H3;1H
InChIKeyIDYSDWANLOEOTI-UHFFFAOYSA-N
MW460.78 g/mol
LogP3.40
Rot. Bonds5

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

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666236) has the molecular formula C17H19BrClN3O3S and a molecular weight of 460.78 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-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-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666236
Molecular FormulaC17H19BrClN3O3S
Molecular Weight460.78 g/mol
Exact Mass459.00
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.COCCCN1C(=O)COc2c(C3=CSC4=NCCN34)cc(Cl)cc21
InChIInChI=1S/C17H18ClN3O3S.BrH/c1-23-6-2-4-20-13-8-11(18)7-12(16(13)24-9-15(20)22)14-10-25-17-19-3-5-21(14)17;/h7-8,10H,2-6,9H2,1H3;1H
InChIKeyIDYSDWANLOEOTI-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.78
LogP ≤ 53.40
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-methoxypropyl)-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-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666236) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide is Br.COCCCN1C(=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-(3-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is IDYSDWANLOEOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S.BrH/c1-23-6-2-4-20-13-8-11(18)7-12(16(13)24-9-15(20)22)14-10-25-17-19-3-5-21(14)17;/h7-8,10H,2-6,9H2,1H3;1H.
What are the key properties of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 460.78 g/mol, XLogP of 3.40, 5 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-methoxypropyl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).