2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate

C34H34ClN7O6S — CID 118395656

About 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate

2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate (PubChem CID 118395656) has the molecular formula C34H34ClN7O6S and a molecular weight of 704.21 g/mol. Its IUPAC name is 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate
• PubChem CID: 118395656
• Molecular Formula: C34H34ClN7O6S
• Molecular Weight: 704.21 g/mol
• Exact Mass: 703.20
• IUPAC Name: 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate
• SMILES: COCCOC(=O)Nc1cnc2sc3cc(Oc4ccccc4CNC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)c(Cl)c4)ccc3n12
• InChI: InChI=1S/C34H34ClN7O6S/c1-34(2,3)28-17-29(42(40-28)21-9-12-25(43)23(35)15-21)38-31(44)36-18-20-7-5-6-8-26(20)48-22-10-11-24-27(16-22)49-32-37-19-30(41(24)32)39-33(45)47-14-13-46-4/h5-12,15-17,19,43H,13-14,18H2,1-4H3,(H,39,45)(H2,36,38,44)
• InChIKey: HVPWBZBWZKZCPT-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.21
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate?

The IUPAC name of 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate (CID 118395656) is 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate is COCCOC(=O)Nc1cnc2sc3cc(Oc4ccccc4CNC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)c(Cl)c4)ccc3n12.

What is the InChIKey of 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate?

The InChIKey is HVPWBZBWZKZCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN7O6S/c1-34(2,3)28-17-29(42(40-28)21-9-12-25(43)23(35)15-21)38-31(44)36-18-20-7-5-6-8-26(20)48-22-10-11-24-27(16-22)49-32-37-19-30(41(24)32)39-33(45)47-14-13-46-4/h5-12,15-17,19,43H,13-14,18H2,1-4H3,(H,39,45)(H2,36,38,44).

What are the key properties of 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate?

2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate has a molecular weight of 704.21 g/mol, XLogP of 7.70, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate is sourced from PubChem (CID 118395656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).