ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate

C13H16N2O3S — CID 821711

IUPACethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate
SMILESCCOC(=O)N[C@H]1SC(C)=N[C@@]1(O)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-3-18-12(16)14-11-13(17,15-9(2)19-11)10-7-5-4-6-8-10/h4-8,11,17H,3H2,1-2H3,(H,14,16)/t11-,13+/m0/s1
InChIKeyDTDXFOYPYAQIFJ-WCQYABFASA-N
MW280.35 g/mol
LogP2.07
Rot. Bonds3

About ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate

ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate (PubChem CID 821711) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate
PubChem CID821711
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate
SMILESCCOC(=O)N[C@H]1SC(C)=N[C@@]1(O)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-3-18-12(16)14-11-13(17,15-9(2)19-11)10-7-5-4-6-8-10/h4-8,11,17H,3H2,1-2H3,(H,14,16)/t11-,13+/m0/s1
InChIKeyDTDXFOYPYAQIFJ-WCQYABFASA-N
XLogP2.07
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate (CID 821711) is ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate is CCOC(=O)N[C@H]1SC(C)=N[C@@]1(O)c1ccccc1.
What is the InChIKey of ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate?
The InChIKey is DTDXFOYPYAQIFJ-WCQYABFASA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-18-12(16)14-11-13(17,15-9(2)19-11)10-7-5-4-6-8-10/h4-8,11,17H,3H2,1-2H3,(H,14,16)/t11-,13+/m0/s1.
What are the key properties of ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate?
ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate has a molecular weight of 280.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4R,5S)-4-hydroxy-2-methyl-4-phenyl-5H-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 821711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).