1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea

C28H32N4O4S2 — CID 4071692

About 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea

1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 4071692) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 4071692
• Molecular Formula: C28H32N4O4S2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea
• SMILES: COc1ccc(OC)c(-c2cn3c(CCN(CC4CCCO4)C(=O)Nc4ccc(SC)cc4)csc3n2)c1
• InChI: InChI=1S/C28H32N4O4S2/c1-34-21-8-11-26(35-2)24(15-21)25-17-32-20(18-38-28(32)30-25)12-13-31(16-22-5-4-14-36-22)27(33)29-19-6-9-23(37-3)10-7-19/h6-11,15,17-18,22H,4-5,12-14,16H2,1-3H3,(H,29,33)
• InChIKey: OSNIBOCQCWYSQH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea (CID 4071692) is 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(OC)c(-c2cn3c(CCN(CC4CCCO4)C(=O)Nc4ccc(SC)cc4)csc3n2)c1.

What is the InChIKey of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea?

The InChIKey is OSNIBOCQCWYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-34-21-8-11-26(35-2)24(15-21)25-17-32-20(18-38-28(32)30-25)12-13-31(16-22-5-4-14-36-22)27(33)29-19-6-9-23(37-3)10-7-19/h6-11,15,17-18,22H,4-5,12-14,16H2,1-3H3,(H,29,33).

What are the key properties of 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea?

1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 552.72 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(2,5-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 4071692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).