tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate

C22H23NO2S2 — CID 59983461

IUPACtert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate
SMILESCC(Sc1ccc(-c2ncc(-c3ccccc3)s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO2S2/c1-15(21(24)25-22(2,3)4)26-18-12-10-17(11-13-18)20-23-14-19(27-20)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyGFRLWMLREXCADT-UHFFFAOYSA-N
MW397.57 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate

tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate (PubChem CID 59983461) has the molecular formula C22H23NO2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate
PubChem CID59983461
Molecular FormulaC22H23NO2S2
Molecular Weight397.57 g/mol
Exact Mass397.12
IUPAC Nametert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate
SMILESCC(Sc1ccc(-c2ncc(-c3ccccc3)s2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO2S2/c1-15(21(24)25-22(2,3)4)26-18-12-10-17(11-13-18)20-23-14-19(27-20)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyGFRLWMLREXCADT-UHFFFAOYSA-N
XLogP6.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate?
The IUPAC name of tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate (CID 59983461) is tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate is CC(Sc1ccc(-c2ncc(-c3ccccc3)s2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate?
The InChIKey is GFRLWMLREXCADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S2/c1-15(21(24)25-22(2,3)4)26-18-12-10-17(11-13-18)20-23-14-19(27-20)16-8-6-5-7-9-16/h5-15H,1-4H3.
What are the key properties of tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate?
tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate has a molecular weight of 397.57 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 59983461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).