1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea

C33H33ClN6O4S — CID 129021130

About 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea

1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea (PubChem CID 129021130) has the molecular formula C33H33ClN6O4S and a molecular weight of 645.19 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
• PubChem CID: 129021130
• Molecular Formula: C33H33ClN6O4S
• Molecular Weight: 645.19 g/mol
• Exact Mass: 644.20
• IUPAC Name: 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
• SMILES: CCOCc1cnc2sc3cc(Oc4ccccc4CNC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)c(Cl)c4)ccc3n12
• InChI: InChI=1S/C33H33ClN6O4S/c1-5-43-19-22-18-36-32-39(22)25-12-11-23(15-28(25)45-32)44-27-9-7-6-8-20(27)17-35-31(42)37-30-16-29(33(2,3)4)38-40(30)21-10-13-26(41)24(34)14-21/h6-16,18,41H,5,17,19H2,1-4H3,(H2,35,37,42)
• InChIKey: SXXRLLAFGUNUBO-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 114.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.19
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea (CID 129021130) is 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea is CCOCc1cnc2sc3cc(Oc4ccccc4CNC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)c(Cl)c4)ccc3n12.

What is the InChIKey of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea?

The InChIKey is SXXRLLAFGUNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O4S/c1-5-43-19-22-18-36-32-39(22)25-12-11-23(15-28(25)45-32)44-27-9-7-6-8-20(27)17-35-31(42)37-30-16-29(33(2,3)4)38-40(30)21-10-13-26(41)24(34)14-21/h6-16,18,41H,5,17,19H2,1-4H3,(H2,35,37,42).

What are the key properties of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea?

1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea has a molecular weight of 645.19 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea is sourced from PubChem (CID 129021130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).