tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

C22H28N2O5S — CID 10982913

IUPACtert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)c1csc(C2C(c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H28N2O5S/c1-7-27-19(25)15-13-30-18(23-15)16-17(14-11-9-8-10-12-14)28-22(5,6)24(16)20(26)29-21(2,3)4/h8-13,16-17H,7H2,1-6H3
InChIKeyFAIOZOKBMWUNDB-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10982913) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID10982913
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)c1csc(C2C(c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C22H28N2O5S/c1-7-27-19(25)15-13-30-18(23-15)16-17(14-11-9-8-10-12-14)28-22(5,6)24(16)20(26)29-21(2,3)4/h8-13,16-17H,7H2,1-6H3
InChIKeyFAIOZOKBMWUNDB-UHFFFAOYSA-N
XLogP5.11
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5R)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 162402707
tert-butyl (5R)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 170541842
ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate
CID 23570581
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 120596964
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54520838
ethyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925303
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54365105
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11102496
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 10982913) is tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)c1csc(C2C(c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FAIOZOKBMWUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-7-27-19(25)15-13-30-18(23-15)16-17(14-11-9-8-10-12-14)28-22(5,6)24(16)20(26)29-21(2,3)4/h8-13,16-17H,7H2,1-6H3.
What are the key properties of tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10982913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).