tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate

C27H24ClF3N4O4S — CID 137029625

About tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate (PubChem CID 137029625) has the molecular formula C27H24ClF3N4O4S and a molecular weight of 593.03 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate
• PubChem CID: 137029625
• Molecular Formula: C27H24ClF3N4O4S
• Molecular Weight: 593.03 g/mol
• Exact Mass: 592.12
• IUPAC Name: tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)C1
• InChI: InChI=1S/C27H24ClF3N4O4S/c1-26(2,3)39-24(37)34-12-18(13-34)35-23(36)22(40-25(35)38)19(14-5-7-21-16(8-14)11-32-33-21)9-15-4-6-17(28)10-20(15)27(29,30)31/h4-8,10-11,18,36H,9,12-13H2,1-3H3
• InChIKey: NFGUWIHDABWSHO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.03
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate (CID 137029625) is tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)C1.

What is the InChIKey of tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate?

The InChIKey is NFGUWIHDABWSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O4S/c1-26(2,3)39-24(37)34-12-18(13-34)35-23(36)22(40-25(35)38)19(14-5-7-21-16(8-14)11-32-33-21)9-15-4-6-17(28)10-20(15)27(29,30)31/h4-8,10-11,18,36H,9,12-13H2,1-3H3.

What are the key properties of tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate?

tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate has a molecular weight of 593.03 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137029625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).