1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

C20H17BrN4OS — CID 118716436

IUPAC1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C20H17BrN4OS/c21-16-8-6-15(7-9-16)18-13-27-20-24-12-17(25(18)20)11-23-19(26)22-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,22,23,26)
InChIKeyJMDPCPLTBBYMHH-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.82
Rot. Bonds5

About 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea

1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (PubChem CID 118716436) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
PubChem CID118716436
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Name1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C20H17BrN4OS/c21-16-8-6-15(7-9-16)18-13-27-20-24-12-17(25(18)20)11-23-19(26)22-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,22,23,26)
InChIKeyJMDPCPLTBBYMHH-UHFFFAOYSA-N
XLogP4.82
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (CID 118716436) is 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is O=C(NCc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12.
What is the InChIKey of 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The InChIKey is JMDPCPLTBBYMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c21-16-8-6-15(7-9-16)18-13-27-20-24-12-17(25(18)20)11-23-19(26)22-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,22,23,26).
What are the key properties of 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea has a molecular weight of 441.35 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is sourced from PubChem (CID 118716436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).