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

C19H21ClN2O4S — CID 1097076

IUPACethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C19H21ClN2O4S/c1-4-19(15(23)25-5-2)11-18(3,26-16(19)24)14-10-27-17(22-14)21-13-9-7-6-8-12(13)20/h6-10H,4-5,11H2,1-3H3,(H,21,22)/t18-,19-/m1/s1
InChIKeyHKWSHDBAKRETSE-RTBURBONSA-N
MW408.91 g/mol
LogP4.66
Rot. Bonds6

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

ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 1097076) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID1097076
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Nameethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C19H21ClN2O4S/c1-4-19(15(23)25-5-2)11-18(3,26-16(19)24)14-10-27-17(22-14)21-13-9-7-6-8-12(13)20/h6-10H,4-5,11H2,1-3H3,(H,21,22)/t18-,19-/m1/s1
InChIKeyHKWSHDBAKRETSE-RTBURBONSA-N
XLogP4.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.66
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 (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (CID 1097076) is ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@@]1(CC)C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O.
What is the InChIKey of ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is HKWSHDBAKRETSE-RTBURBONSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-19(15(23)25-5-2)11-18(3,26-16(19)24)14-10-27-17(22-14)21-13-9-7-6-8-12(13)20/h6-10H,4-5,11H2,1-3H3,(H,21,22)/t18-,19-/m1/s1.
What are the key properties of ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 1097076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).