tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate

C14H17NO2S — CID 11579810

IUPACtert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2)=N1
InChIInChI=1S/C14H17NO2S/c1-14(2,3)17-13(16)11-9-18-12(15-11)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyZQBFVLZWSZRASU-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate

tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 11579810) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID11579810
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Nametert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CSC(c2ccccc2)=N1
InChIInChI=1S/C14H17NO2S/c1-14(2,3)17-13(16)11-9-18-12(15-11)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyZQBFVLZWSZRASU-UHFFFAOYSA-N
XLogP2.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 11579810) is tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)C1CSC(c2ccccc2)=N1.
What is the InChIKey of tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is ZQBFVLZWSZRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-14(2,3)17-13(16)11-9-18-12(15-11)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11579810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).