ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

C33H46N2O5SSi — CID 155592472

IUPACethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H46N2O5SSi/c1-11-38-28(36)27-26(41-29(34-27)35(10)30(37)40-31(2,3)4)22-33(8,9)23-39-42(32(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21H,11,22-23H2,1-10H3
InChIKeyOSDALMAQSXFIMO-UHFFFAOYSA-N
MW610.89 g/mol
LogP6.84
Rot. Bonds10

About ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592472) has the molecular formula C33H46N2O5SSi and a molecular weight of 610.89 g/mol. Its IUPAC name is ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592472
Molecular FormulaC33H46N2O5SSi
Molecular Weight610.89 g/mol
Exact Mass610.29
IUPAC Nameethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H46N2O5SSi/c1-11-38-28(36)27-26(41-29(34-27)35(10)30(37)40-31(2,3)4)22-33(8,9)23-39-42(32(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21H,11,22-23H2,1-10H3
InChIKeyOSDALMAQSXFIMO-UHFFFAOYSA-N
XLogP6.84
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 155592472) is ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is OSDALMAQSXFIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O5SSi/c1-11-38-28(36)27-26(41-29(34-27)35(10)30(37)40-31(2,3)4)22-33(8,9)23-39-42(32(5,6)7,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21H,11,22-23H2,1-10H3.
What are the key properties of ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 610.89 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).