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

C20H12ClN5OS2 — CID 155520102

IUPAC1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccc(Cl)s4)n23)cc1
InChIInChI=1S/C20H12ClN5OS2/c21-18-8-7-17(29-18)6-5-15-12-28-20-24-11-16(26(15)20)10-23-19(27)25-14-3-1-13(9-22)2-4-14/h1-4,7-8,11-12H,10H2,(H2,23,25,27)
InChIKeyAPPLZWSQZGKEGP-UHFFFAOYSA-N
MW437.94 g/mol
LogP4.70
Rot. Bonds3

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

1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea (PubChem CID 155520102) has the molecular formula C20H12ClN5OS2 and a molecular weight of 437.94 g/mol. Its IUPAC name is 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
PubChem CID155520102
Molecular FormulaC20H12ClN5OS2
Molecular Weight437.94 g/mol
Exact Mass437.02
IUPAC Name1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccc(Cl)s4)n23)cc1
InChIInChI=1S/C20H12ClN5OS2/c21-18-8-7-17(29-18)6-5-15-12-28-20-24-11-16(26(15)20)10-23-19(27)25-14-3-1-13(9-22)2-4-14/h1-4,7-8,11-12H,10H2,(H2,23,25,27)
InChIKeyAPPLZWSQZGKEGP-UHFFFAOYSA-N
XLogP4.70
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea (CID 155520102) is 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccc(Cl)s4)n23)cc1.
What is the InChIKey of 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
The InChIKey is APPLZWSQZGKEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5OS2/c21-18-8-7-17(29-18)6-5-15-12-28-20-24-11-16(26(15)20)10-23-19(27)25-14-3-1-13(9-22)2-4-14/h1-4,7-8,11-12H,10H2,(H2,23,25,27).
What are the key properties of 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea?
1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea has a molecular weight of 437.94 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(5-chlorothiophen-2-yl)ethynyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 155520102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).