tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate

C20H27N3O3S — CID 143728099

IUPACtert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(-c2nnc([C@]3(C)COC(C)(C)N3C(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C20H27N3O3S/c1-13-8-10-14(11-9-13)15-21-22-16(27-15)20(7)12-25-19(5,6)23(20)17(24)26-18(2,3)4/h8-11H,12H2,1-7H3/t20-/m0/s1
InChIKeyNTNUSYBFSSJUPL-FQEVSTJZSA-N
MW389.52 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 143728099) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID143728099
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nametert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(-c2nnc([C@]3(C)COC(C)(C)N3C(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C20H27N3O3S/c1-13-8-10-14(11-9-13)15-21-22-16(27-15)20(7)12-25-19(5,6)23(20)17(24)26-18(2,3)4/h8-11H,12H2,1-7H3/t20-/m0/s1
InChIKeyNTNUSYBFSSJUPL-FQEVSTJZSA-N
XLogP4.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate (CID 143728099) is tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate is Cc1ccc(-c2nnc([C@]3(C)COC(C)(C)N3C(=O)OC(C)(C)C)s2)cc1.
What is the InChIKey of tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is NTNUSYBFSSJUPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13-8-10-14(11-9-13)15-21-22-16(27-15)20(7)12-25-19(5,6)23(20)17(24)26-18(2,3)4/h8-11H,12H2,1-7H3/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 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-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 143728099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).