ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate

C20H24N2O4S — CID 1097109

IUPACethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O
InChIInChI=1S/C20H24N2O4S/c1-5-20(16(23)25-6-2)12-19(4,26-17(20)24)15-11-27-18(22-15)21-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3,(H,21,22)/t19-,20-/m0/s1
InChIKeyTXQJADWECKBMAW-PMACEKPBSA-N
MW388.49 g/mol
LogP4.32
Rot. Bonds6

About ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate

ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate (PubChem CID 1097109) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate
PubChem CID1097109
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O
InChIInChI=1S/C20H24N2O4S/c1-5-20(16(23)25-6-2)12-19(4,26-17(20)24)15-11-27-18(22-15)21-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3,(H,21,22)/t19-,20-/m0/s1
InChIKeyTXQJADWECKBMAW-PMACEKPBSA-N
XLogP4.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate (CID 1097109) is ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate is CCOC(=O)[C@]1(CC)C[C@@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O.
What is the InChIKey of ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate?
The InChIKey is TXQJADWECKBMAW-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-5-20(16(23)25-6-2)12-19(4,26-17(20)24)15-11-27-18(22-15)21-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3,(H,21,22)/t19-,20-/m0/s1.
What are the key properties of ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate?
ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 1097109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).