[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

C16H15NO2S — CID 97342349

IUPAC[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
SMILESC#CC[C@H](C)OC(=O)c1nc(C)sc1-c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-4-8-11(2)19-16(18)14-15(20-12(3)17-14)13-9-6-5-7-10-13/h1,5-7,9-11H,8H2,2-3H3/t11-/m0/s1
InChIKeyOGLVNIVNOSBVGS-NSHDSACASA-N
MW285.37 g/mol
LogP3.69
Rot. Bonds4

About [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 97342349) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID97342349
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
SMILESC#CC[C@H](C)OC(=O)c1nc(C)sc1-c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-4-8-11(2)19-16(18)14-15(20-12(3)17-14)13-9-6-5-7-10-13/h1,5-7,9-11H,8H2,2-3H3/t11-/m0/s1
InChIKeyOGLVNIVNOSBVGS-NSHDSACASA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate (CID 97342349) is [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate is C#CC[C@H](C)OC(=O)c1nc(C)sc1-c1ccccc1.
What is the InChIKey of [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is OGLVNIVNOSBVGS-NSHDSACASA-N. The full InChI is InChI=1S/C16H15NO2S/c1-4-8-11(2)19-16(18)14-15(20-12(3)17-14)13-9-6-5-7-10-13/h1,5-7,9-11H,8H2,2-3H3/t11-/m0/s1.
What are the key properties of [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate?
[(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-4-yn-2-yl] 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97342349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).