2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate

C23H27N3O6S — CID 66669136

IUPAC2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OC(C)(C)C)nc1-c1cn(Cc2ccc(OC)cc2)nc1CO
InChIInChI=1S/C23H27N3O6S/c1-6-31-21(28)19-18(24-20(33-19)22(29)32-23(2,3)4)16-12-26(25-17(16)13-27)11-14-7-9-15(30-5)10-8-14/h7-10,12,27H,6,11,13H2,1-5H3
InChIKeyNOGDHOMXRIPHCP-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.69
Rot. Bonds8

About 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate

2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate (PubChem CID 66669136) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate
PubChem CID66669136
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OC(C)(C)C)nc1-c1cn(Cc2ccc(OC)cc2)nc1CO
InChIInChI=1S/C23H27N3O6S/c1-6-31-21(28)19-18(24-20(33-19)22(29)32-23(2,3)4)16-12-26(25-17(16)13-27)11-14-7-9-15(30-5)10-8-14/h7-10,12,27H,6,11,13H2,1-5H3
InChIKeyNOGDHOMXRIPHCP-UHFFFAOYSA-N
XLogP3.69
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate (CID 66669136) is 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate is CCOC(=O)c1sc(C(=O)OC(C)(C)C)nc1-c1cn(Cc2ccc(OC)cc2)nc1CO.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate?
The InChIKey is NOGDHOMXRIPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-6-31-21(28)19-18(24-20(33-19)22(29)32-23(2,3)4)16-12-26(25-17(16)13-27)11-14-7-9-15(30-5)10-8-14/h7-10,12,27H,6,11,13H2,1-5H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate?
2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate has a molecular weight of 473.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate is sourced from PubChem (CID 66669136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).