tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate

C33H35N3O4S — CID 58907598

About tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58907598) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 58907598
• Molecular Formula: C33H35N3O4S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.23
• IUPAC Name: tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(C)(C)OC[C@@]1(C)C(=O)Nc1ccc(-c2csc(-c3ccc(-c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C33H35N3O4S/c1-31(2,3)40-30(38)36-32(4,5)39-21-33(36,6)29(37)34-26-18-16-24(17-19-26)27-20-41-28(35-27)25-14-12-23(13-15-25)22-10-8-7-9-11-22/h7-20H,21H2,1-6H3,(H,34,37)/t33-/m0/s1
• InChIKey: AHMWIPVOBHQJBE-XIFFEERXSA-N
• XLogP: 7.84
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate (CID 58907598) is tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OC[C@@]1(C)C(=O)Nc1ccc(-c2csc(-c3ccc(-c4ccccc4)cc3)n2)cc1.

What is the InChIKey of tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is AHMWIPVOBHQJBE-XIFFEERXSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-31(2,3)40-30(38)36-32(4,5)39-21-33(36,6)29(37)34-26-18-16-24(17-19-26)27-20-41-28(35-27)25-14-12-23(13-15-25)22-10-8-7-9-11-22/h7-20H,21H2,1-6H3,(H,34,37)/t33-/m0/s1.

What are the key properties of tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 569.73 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2,2,4-trimethyl-4-[[4-[2-(4-phenylphenyl)-1,3-thiazol-4-yl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58907598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).