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

C20H14BrN5OS — CID 118716441

IUPAC1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1
InChIInChI=1S/C20H14BrN5OS/c21-15-5-3-14(4-6-15)18-12-28-20-24-11-17(26(18)20)10-23-19(27)25-16-7-1-13(9-22)2-8-16/h1-8,11-12H,10H2,(H2,23,25,27)
InChIKeyRUPOOQKSFQRRDN-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.02
Rot. Bonds4

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

1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea (PubChem CID 118716441) has the molecular formula C20H14BrN5OS and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
PubChem CID118716441
Molecular FormulaC20H14BrN5OS
Molecular Weight452.34 g/mol
Exact Mass451.01
IUPAC Name1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1
InChIInChI=1S/C20H14BrN5OS/c21-15-5-3-14(4-6-15)18-12-28-20-24-11-17(26(18)20)10-23-19(27)25-16-7-1-13(9-22)2-8-16/h1-8,11-12H,10H2,(H2,23,25,27)
InChIKeyRUPOOQKSFQRRDN-UHFFFAOYSA-N
XLogP5.02
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
CID 118716438
1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea
CID 47253654
N-(4-bromophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 3473577
2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-N-(4-cyanophenyl)acetamide
CID 172640950
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
N-(4-bromophenyl)-2-[(4-cyanophenyl)methylamino]acetamide
CID 60918337
2-(3-phenylimidazo[2,1-b][1,3]thiazol-5-yl)acetic acid
CID 82062239
N-(4-bromophenyl)-2-(4-cyanophenoxy)acetamide
CID 7818711
6-(4-bromoanilino)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109163836
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
CID 134813904

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea (CID 118716441) is 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1.
What is the InChIKey of 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
The InChIKey is RUPOOQKSFQRRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5OS/c21-15-5-3-14(4-6-15)18-12-28-20-24-11-17(26(18)20)10-23-19(27)25-16-7-1-13(9-22)2-8-16/h1-8,11-12H,10H2,(H2,23,25,27).
What are the key properties of 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea has a molecular weight of 452.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 118716441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).