[2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate

C32H25Cl3N2O4S — CID 153422965

About [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate

[2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate (PubChem CID 153422965) has the molecular formula C32H25Cl3N2O4S and a molecular weight of 639.99 g/mol. Its IUPAC name is [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate.

Molecular Properties

• Compound Name: [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate
• PubChem CID: 153422965
• Molecular Formula: C32H25Cl3N2O4S
• Molecular Weight: 639.99 g/mol
• Exact Mass: 638.06
• IUPAC Name: [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate
• SMILES: Cc1cc(OC=O)cc2sc(C3(C)CC3c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)nc12
• InChI: InChI=1S/C32H25Cl3N2O4S/c1-16-10-19(40-15-38)12-26-28(16)36-31(42-26)32(2)13-22(32)20-9-8-18(11-25(20)35)39-14-21-29(37-41-30(21)17-6-7-17)27-23(33)4-3-5-24(27)34/h3-5,8-12,15,17,22H,6-7,13-14H2,1-2H3
• InChIKey: LBLOJUQGWLGFFJ-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 74.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.99
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate?

The IUPAC name of [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate (CID 153422965) is [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate.

What is the SMILES notation for [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate?

The canonical SMILES for [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate is Cc1cc(OC=O)cc2sc(C3(C)CC3c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)nc12.

What is the InChIKey of [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate?

The InChIKey is LBLOJUQGWLGFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl3N2O4S/c1-16-10-19(40-15-38)12-26-28(16)36-31(42-26)32(2)13-22(32)20-9-8-18(11-25(20)35)39-14-21-29(37-41-30(21)17-6-7-17)27-23(33)4-3-5-24(27)34/h3-5,8-12,15,17,22H,6-7,13-14H2,1-2H3.

What are the key properties of [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate?

[2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate has a molecular weight of 639.99 g/mol, XLogP of 9.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-4-methyl-1,3-benzothiazol-6-yl] formate is sourced from PubChem (CID 153422965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).