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

C20H15BrN4O3S — CID 118716438

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESO=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15BrN4O3S/c21-13-3-1-12(2-4-13)16-10-29-20-23-9-15(25(16)20)8-22-19(26)24-14-5-6-17-18(7-14)28-11-27-17/h1-7,9-10H,8,11H2,(H2,22,24,26)
InChIKeyKGZIOSIWUGENOH-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.88
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (PubChem CID 118716438) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
PubChem CID118716438
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESO=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15BrN4O3S/c21-13-3-1-12(2-4-13)16-10-29-20-23-9-15(25(16)20)8-22-19(26)24-14-5-6-17-18(7-14)28-11-27-17/h1-7,9-10H,8,11H2,(H2,22,24,26)
InChIKeyKGZIOSIWUGENOH-UHFFFAOYSA-N
XLogP4.88
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
CID 131898339
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1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
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1-[3-(1,3-benzodioxol-5-yl)quinolin-7-yl]-3-(2-methylpropyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (CID 118716438) is 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is O=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The InChIKey is KGZIOSIWUGENOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c21-13-3-1-12(2-4-13)16-10-29-20-23-9-15(25(16)20)8-22-19(26)24-14-5-6-17-18(7-14)28-11-27-17/h1-7,9-10H,8,11H2,(H2,22,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea has a molecular weight of 471.34 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is sourced from PubChem (CID 118716438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).