6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide

C34H34ClN7O5S — CID 172809144

About 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide

6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide (PubChem CID 172809144) has the molecular formula C34H34ClN7O5S and a molecular weight of 688.21 g/mol. Its IUPAC name is 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide
• PubChem CID: 172809144
• Molecular Formula: C34H34ClN7O5S
• Molecular Weight: 688.21 g/mol
• Exact Mass: 687.20
• IUPAC Name: 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide
• SMILES: CN(CCO)C(=O)c1cn2c(n1)sc1cc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3O)ccc12
• InChI: InChI=1S/C34H34ClN7O5S/c1-34(2,3)28-17-29(42(39-28)25-10-7-9-22(35)30(25)44)38-32(46)36-18-20-8-5-6-11-26(20)47-21-12-13-24-27(16-21)48-33-37-23(19-41(24)33)31(45)40(4)14-15-43/h5-13,16-17,19,43-44H,14-15,18H2,1-4H3,(H2,36,38,46)
• InChIKey: RXRZVOCEBVFYGJ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 146.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.21
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide?

The IUPAC name of 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide (CID 172809144) is 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide.

What is the SMILES notation for 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide?

The canonical SMILES for 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide is CN(CCO)C(=O)c1cn2c(n1)sc1cc(Oc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3O)ccc12.

What is the InChIKey of 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide?

The InChIKey is RXRZVOCEBVFYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN7O5S/c1-34(2,3)28-17-29(42(39-28)25-10-7-9-22(35)30(25)44)38-32(46)36-18-20-8-5-6-11-26(20)47-21-12-13-24-27(16-21)48-33-37-23(19-41(24)33)31(45)40(4)14-15-43/h5-13,16-17,19,43-44H,14-15,18H2,1-4H3,(H2,36,38,46).

What are the key properties of 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide?

6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide has a molecular weight of 688.21 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[[3-tert-butyl-1-(3-chloro-2-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]-N-(2-hydroxyethyl)-N-methylimidazo[2,1-b][1,3]benzothiazole-2-carboxamide is sourced from PubChem (CID 172809144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).