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

C22H21BrClN3O2S — CID 139666266

IUPAC6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCc1ccccc1
InChIInChI=1S/C22H20ClN3O2S.BrH/c23-16-11-17(19-14-29-22-24-8-10-26(19)22)21-18(12-16)25(20(27)13-28-21)9-4-7-15-5-2-1-3-6-15;/h1-3,5-6,11-12,14H,4,7-10,13H2;1H
InChIKeyBPCPRALFMSTOEO-UHFFFAOYSA-N
MW506.85 g/mol
LogP4.99
Rot. Bonds5

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

6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666266) has the molecular formula C22H21BrClN3O2S and a molecular weight of 506.85 g/mol. Its IUPAC name is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-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-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666266
Molecular FormulaC22H21BrClN3O2S
Molecular Weight506.85 g/mol
Exact Mass505.02
IUPAC Name6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCc1ccccc1
InChIInChI=1S/C22H20ClN3O2S.BrH/c23-16-11-17(19-14-29-22-24-8-10-26(19)22)21-18(12-16)25(20(27)13-28-21)9-4-7-15-5-2-1-3-6-15;/h1-3,5-6,11-12,14H,4,7-10,13H2;1H
InChIKeyBPCPRALFMSTOEO-UHFFFAOYSA-N
XLogP4.99
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.85
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-phenylpropyl)-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-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666266) is 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide is Br.O=C1COc2c(C3=CSC4=NCCN34)cc(Cl)cc2N1CCCc1ccccc1.
What is the InChIKey of 6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is BPCPRALFMSTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S.BrH/c23-16-11-17(19-14-29-22-24-8-10-26(19)22)21-18(12-16)25(20(27)13-28-21)9-4-7-15-5-2-1-3-6-15;/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-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-4-(3-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 506.85 g/mol, XLogP of 4.99, 5 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-(3-phenylpropyl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).