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

C23H23BrClN3O3S — CID 139666260

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCCOc1ccccc1
InChIInChI=1S/C23H22ClN3O3S.BrH/c24-16-12-18(20-15-31-23-25-8-10-27(20)23)22-19(13-16)26(21(28)14-30-22)9-4-5-11-29-17-6-2-1-3-7-17;/h1-3,6-7,12-13,15H,4-5,8-11,14H2;1H
InChIKeyBTOQMEHOJTUUDO-UHFFFAOYSA-N
MW536.88 g/mol
LogP5.22
Rot. Bonds7

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

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666260) has the molecular formula C23H23BrClN3O3S and a molecular weight of 536.88 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide.

Molecular Properties

Compound Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666260
Molecular FormulaC23H23BrClN3O3S
Molecular Weight536.88 g/mol
Exact Mass535.03
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCCOc1ccccc1
InChIInChI=1S/C23H22ClN3O3S.BrH/c24-16-12-18(20-15-31-23-25-8-10-27(20)23)22-19(13-16)26(21(28)14-30-22)9-4-5-11-29-17-6-2-1-3-7-17;/h1-3,6-7,12-13,15H,4-5,8-11,14H2;1H
InChIKeyBTOQMEHOJTUUDO-UHFFFAOYSA-N
XLogP5.22
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 55.22
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-(4-phenoxybutyl)-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-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666260) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-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-(4-phenoxybutyl)-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-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide is Br.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCCOc1ccccc1.
What is the InChIKey of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is BTOQMEHOJTUUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S.BrH/c24-16-12-18(20-15-31-23-25-8-10-27(20)23)22-19(13-16)26(21(28)14-30-22)9-4-5-11-29-17-6-2-1-3-7-17;/h1-3,6-7,12-13,15H,4-5,8-11,14H2;1H.
What are the key properties of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 536.88 g/mol, XLogP of 5.22, 7 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-(4-phenoxybutyl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).