ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate

C15H17NO7S — CID 7826768

IUPACethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2=C[C@H](OC(C)=O)[C@@H](OC(C)=O)CO2)n1
InChIInChI=1S/C15H17NO7S/c1-4-20-15(19)10-7-24-14(16-10)12-5-11(22-8(2)17)13(6-21-12)23-9(3)18/h5,7,11,13H,4,6H2,1-3H3/t11-,13-/m0/s1
InChIKeyPVVMXTGQKPELSR-AAEUAGOBSA-N
MW355.37 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 7826768) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
PubChem CID7826768
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Nameethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2=C[C@H](OC(C)=O)[C@@H](OC(C)=O)CO2)n1
InChIInChI=1S/C15H17NO7S/c1-4-20-15(19)10-7-24-14(16-10)12-5-11(22-8(2)17)13(6-21-12)23-9(3)18/h5,7,11,13H,4,6H2,1-3H3/t11-,13-/m0/s1
InChIKeyPVVMXTGQKPELSR-AAEUAGOBSA-N
XLogP1.55
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl)-1,3-thiazole-4-carboxylate
CID 4987765
ethyl 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422116
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxylate
CID 59345227
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
CID 115422134
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925303
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 67071923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate (CID 7826768) is ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2=C[C@H](OC(C)=O)[C@@H](OC(C)=O)CO2)n1.
What is the InChIKey of ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is PVVMXTGQKPELSR-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17NO7S/c1-4-20-15(19)10-7-24-14(16-10)12-5-11(22-8(2)17)13(6-21-12)23-9(3)18/h5,7,11,13H,4,6H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7826768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).