ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate

C17H23NO4S — CID 94871182

IUPACethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cs1
InChIInChI=1S/C17H23NO4S/c1-6-21-16(20)14-18-11(9-23-14)8-22-15(19)13-12(7-10(2)3)17(13,4)5/h7,9,12-13H,6,8H2,1-5H3/t12-,13-/m1/s1
InChIKeyZVMZCPOPYZGTHN-CHWSQXEVSA-N
MW337.44 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate (PubChem CID 94871182) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate
PubChem CID94871182
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(COC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cs1
InChIInChI=1S/C17H23NO4S/c1-6-21-16(20)14-18-11(9-23-14)8-22-15(19)13-12(7-10(2)3)17(13,4)5/h7,9,12-13H,6,8H2,1-5H3/t12-,13-/m1/s1
InChIKeyZVMZCPOPYZGTHN-CHWSQXEVSA-N
XLogP3.60
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate (CID 94871182) is ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(COC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cs1.
What is the InChIKey of ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZVMZCPOPYZGTHN-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-6-21-16(20)14-18-11(9-23-14)8-22-15(19)13-12(7-10(2)3)17(13,4)5/h7,9,12-13H,6,8H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 94871182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).