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

C23H23BrClN3O2S — CID 139666219

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCCc1ccccc1
InChIInChI=1S/C23H22ClN3O2S.BrH/c24-17-12-18(20-15-30-23-25-9-11-27(20)23)22-19(13-17)26(21(28)14-29-22)10-5-4-8-16-6-2-1-3-7-16;/h1-3,6-7,12-13,15H,4-5,8-11,14H2;1H
InChIKeyVKARDWZDLBAFBN-UHFFFAOYSA-N
MW520.88 g/mol
LogP5.38
Rot. Bonds6

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

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666219) has the molecular formula C23H23BrClN3O2S and a molecular weight of 520.88 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-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-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666219
Molecular FormulaC23H23BrClN3O2S
Molecular Weight520.88 g/mol
Exact Mass519.04
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCCc1ccccc1
InChIInChI=1S/C23H22ClN3O2S.BrH/c24-17-12-18(20-15-30-23-25-9-11-27(20)23)22-19(13-17)26(21(28)14-29-22)10-5-4-8-16-6-2-1-3-7-16;/h1-3,6-7,12-13,15H,4-5,8-11,14H2;1H
InChIKeyVKARDWZDLBAFBN-UHFFFAOYSA-N
XLogP5.38
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.88
LogP ≤ 55.38
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-(4-phenylbutyl)-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-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666219) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-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-phenylbutyl)-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-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide is Br.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCCc1ccccc1.
What is the InChIKey of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is VKARDWZDLBAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S.BrH/c24-17-12-18(20-15-30-23-25-9-11-27(20)23)22-19(13-17)26(21(28)14-29-22)10-5-4-8-16-6-2-1-3-7-16;/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-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(4-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 520.88 g/mol, XLogP of 5.38, 6 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-(4-phenylbutyl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).