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

C34H30ClN7O4S — CID 129021148

About 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)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-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea (PubChem CID 129021148) has the molecular formula C34H30ClN7O4S and a molecular weight of 668.18 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)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-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
• PubChem CID: 129021148
• Molecular Formula: C34H30ClN7O4S
• Molecular Weight: 668.18 g/mol
• Exact Mass: 667.18
• IUPAC Name: 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
• SMILES: Cc1cnc(-c2cnc3sc4cc(Oc5ccccc5CNC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(O)c(Cl)c5)ccc4n23)o1
• InChI: InChI=1S/C34H30ClN7O4S/c1-19-16-36-31(45-19)25-18-38-33-41(25)24-11-10-22(14-28(24)47-33)46-27-8-6-5-7-20(27)17-37-32(44)39-30-15-29(34(2,3)4)40-42(30)21-9-12-26(43)23(35)13-21/h5-16,18,43H,17H2,1-4H3,(H2,37,39,44)
• InChIKey: CXSZJIQQHGTRKT-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 131.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.18
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)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-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea (CID 129021148) is 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)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-(5-methyl-1,3-oxazol-2-yl)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-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea is Cc1cnc(-c2cnc3sc4cc(Oc5ccccc5CNC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(O)c(Cl)c5)ccc4n23)o1.

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

The InChIKey is CXSZJIQQHGTRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN7O4S/c1-19-16-36-31(45-19)25-18-38-33-41(25)24-11-10-22(14-28(24)47-33)46-27-8-6-5-7-20(27)17-37-32(44)39-30-15-29(34(2,3)4)40-42(30)21-9-12-26(43)23(35)13-21/h5-16,18,43H,17H2,1-4H3,(H2,37,39,44).

What are the key properties of 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(5-methyl-1,3-oxazol-2-yl)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-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea has a molecular weight of 668.18 g/mol, XLogP of 8.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-(5-methyl-1,3-oxazol-2-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea is sourced from PubChem (CID 129021148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).