tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H28N4O5S3 — CID 15947309

IUPACtert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1csc([C@@H]2CSC(c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)N2)n1
InChIInChI=1S/C21H28N4O5S3/c1-20(2,3)30-19(27)25-14(7-29-21(25,4)5)17-23-12(9-33-17)15-22-11(8-31-15)16-24-13(10-32-16)18(26)28-6/h9-11,14-15,22H,7-8H2,1-6H3/t11-,14-,15?/m0/s1
InChIKeyMHLPEIHLAPBIKJ-NRHGISANSA-N
MW512.68 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15947309) has the molecular formula C21H28N4O5S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15947309
Molecular FormulaC21H28N4O5S3
Molecular Weight512.68 g/mol
Exact Mass512.12
IUPAC Nametert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1csc([C@@H]2CSC(c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)N2)n1
InChIInChI=1S/C21H28N4O5S3/c1-20(2,3)30-19(27)25-14(7-29-21(25,4)5)17-23-12(9-33-17)15-22-11(8-31-15)16-24-13(10-32-16)18(26)28-6/h9-11,14-15,22H,7-8H2,1-6H3/t11-,14-,15?/m0/s1
InChIKeyMHLPEIHLAPBIKJ-NRHGISANSA-N
XLogP4.51
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

seco(amido)-QZ59S-SSS N-(tertButyloxycarbonyl) Ethyl Carboxylate
CID 72793813
ethyl 2-[2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 90665656
ethyl 2-[2-[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137640619
ethyl 2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 137652460
methyl 2-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 90665655
ethyl 2-[2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 122195757
ethyl 2-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
CID 122195758
[2,4'-Bithiazole]-4-carboxylic acid, 2'-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-, methyl ester
CID 375607
methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate
CID 62706166
Ethyl 2-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 15287810
ethyl 2-[(4S)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-1,3-thiazole-4-carboxylate
CID 24897573
ethyl 2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16719992

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 15947309) is tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1csc([C@@H]2CSC(c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)N2)n1.
What is the InChIKey of tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MHLPEIHLAPBIKJ-NRHGISANSA-N. The full InChI is InChI=1S/C21H28N4O5S3/c1-20(2,3)30-19(27)25-14(7-29-21(25,4)5)17-23-12(9-33-17)15-22-11(8-31-15)16-24-13(10-32-16)18(26)28-6/h9-11,14-15,22H,7-8H2,1-6H3/t11-,14-,15?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-[(4S)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-1,3-thiazolidin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15947309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).