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

C20H13N5OS2 — CID 155526671

IUPAC1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccsc4)n23)cc1
InChIInChI=1S/C20H13N5OS2/c21-9-14-1-4-16(5-2-14)24-19(26)22-10-18-11-23-20-25(18)17(13-28-20)6-3-15-7-8-27-12-15/h1-2,4-5,7-8,11-13H,10H2,(H2,22,24,26)
InChIKeyWBSKDMICBPQHEI-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.05
Rot. Bonds3

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

1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (PubChem CID 155526671) has the molecular formula C20H13N5OS2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
PubChem CID155526671
Molecular FormulaC20H13N5OS2
Molecular Weight403.49 g/mol
Exact Mass403.06
IUPAC Name1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccsc4)n23)cc1
InChIInChI=1S/C20H13N5OS2/c21-9-14-1-4-16(5-2-14)24-19(26)22-10-18-11-23-20-25(18)17(13-28-20)6-3-15-7-8-27-12-15/h1-2,4-5,7-8,11-13H,10H2,(H2,22,24,26)
InChIKeyWBSKDMICBPQHEI-UHFFFAOYSA-N
XLogP4.05
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 685797
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CID 146018670
1-(4-Cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
CID 146018671
3-{[3-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-(4-cyanophenyl)urea
CID 118716441
N-benzyl-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-amine
CID 800766
1-[[3-[2-(5-Chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
CID 155520102
1-(4-Cyanophenyl)-3-[[3-(2-cyclopentylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
CID 155532816
1-(4-Cyanophenyl)-3-[[3-(2-pyridin-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea
CID 155525624
N-[4-(imidazol-1-ylmethyl)phenyl]-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine
CID 163214701
N-(4-(imidazo[2,1-b]thiazol-6-yl)phenyl)-3-(phenylthio)propanamide
CID 16322540
N-((6-(4-fluorophenyl)-3-methylimidazo[2,1-b]thiazol-2-yl)methyl)-2-(thiophen-2-yl)acetamide
CID 71795847
1-((6-(4-Fluorophenyl)-3-methylimidazo[2,1-b]thiazol-2-yl)methyl)-3-(thiophen-2-yl)urea
CID 71795881

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea (CID 155526671) is 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccsc4)n23)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
The InChIKey is WBSKDMICBPQHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5OS2/c21-9-14-1-4-16(5-2-14)24-19(26)22-10-18-11-23-20-25(18)17(13-28-20)6-3-15-7-8-27-12-15/h1-2,4-5,7-8,11-13H,10H2,(H2,22,24,26).
What are the key properties of 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea?
1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea has a molecular weight of 403.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[3-(2-thiophen-3-ylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea is sourced from PubChem (CID 155526671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).