ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate

C16H19NO5S — CID 15689374

IUPACethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
SMILESC=CC[C@@H]1C=C(c2nc(C(=O)OCC)cs2)OC[C@H]1OC(C)=O
InChIInChI=1S/C16H19NO5S/c1-4-6-11-7-13(21-8-14(11)22-10(3)18)15-17-12(9-23-15)16(19)20-5-2/h4,7,9,11,14H,1,5-6,8H2,2-3H3/t11-,14-/m1/s1
InChIKeyVKJKBEJCHDDDEJ-BXUZGUMPSA-N
MW337.40 g/mol
LogP2.81
Rot. Bonds6

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

ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 15689374) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
PubChem CID15689374
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
SMILESC=CC[C@@H]1C=C(c2nc(C(=O)OCC)cs2)OC[C@H]1OC(C)=O
InChIInChI=1S/C16H19NO5S/c1-4-6-11-7-13(21-8-14(11)22-10(3)18)15-17-12(9-23-15)16(19)20-5-2/h4,7,9,11,14H,1,5-6,8H2,2-3H3/t11-,14-/m1/s1
InChIKeyVKJKBEJCHDDDEJ-BXUZGUMPSA-N
XLogP2.81
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate (CID 15689374) is ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate is C=CC[C@@H]1C=C(c2nc(C(=O)OCC)cs2)OC[C@H]1OC(C)=O.
What is the InChIKey of ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is VKJKBEJCHDDDEJ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-4-6-11-7-13(21-8-14(11)22-10(3)18)15-17-12(9-23-15)16(19)20-5-2/h4,7,9,11,14H,1,5-6,8H2,2-3H3/t11-,14-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-3-acetyloxy-4-prop-2-enyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 15689374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).