methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate

C29H24Cl3N3O4S — CID 130294859

About methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate

methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate (PubChem CID 130294859) has the molecular formula C29H24Cl3N3O4S and a molecular weight of 616.95 g/mol. Its IUPAC name is methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate
• PubChem CID: 130294859
• Molecular Formula: C29H24Cl3N3O4S
• Molecular Weight: 616.95 g/mol
• Exact Mass: 615.06
• IUPAC Name: methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)nsc4C4CC4)cc3Cl)C2)c1
• InChI: InChI=1S/C29H24Cl3N3O4S/c1-38-28(36)17-9-10-33-24(11-17)35-14-29(37,15-35)20-8-7-18(12-23(20)32)39-13-19-26(34-40-27(19)16-5-6-16)25-21(30)3-2-4-22(25)31/h2-4,7-12,16,37H,5-6,13-15H2,1H3
• InChIKey: ZJVSSJVHIUPVFD-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.95
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate (CID 130294859) is methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)nsc4C4CC4)cc3Cl)C2)c1.

What is the InChIKey of methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate?

The InChIKey is ZJVSSJVHIUPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N3O4S/c1-38-28(36)17-9-10-33-24(11-17)35-14-29(37,15-35)20-8-7-18(12-23(20)32)39-13-19-26(34-40-27(19)16-5-6-16)25-21(30)3-2-4-22(25)31/h2-4,7-12,16,37H,5-6,13-15H2,1H3.

What are the key properties of methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate?

methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate has a molecular weight of 616.95 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 130294859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).