2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H21ClN2O4S — CID 2143303

IUPAC2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc(Cl)c3)N2C1=O
InChIInChI=1S/C19H21ClN2O4S/c1-4-14-17(23)22-16(12-6-5-7-13(20)10-12)15(11(2)21-19(22)27-14)18(24)26-9-8-25-3/h5-7,10,14,16H,4,8-9H2,1-3H3/t14-,16+/m0/s1
InChIKeyFCBAAZDYILRDAA-GOEBONIOSA-N
MW408.91 g/mol
LogP3.57
Rot. Bonds6

About 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2143303) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2143303
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc(Cl)c3)N2C1=O
InChIInChI=1S/C19H21ClN2O4S/c1-4-14-17(23)22-16(12-6-5-7-13(20)10-12)15(11(2)21-19(22)27-14)18(24)26-9-8-25-3/h5-7,10,14,16H,4,8-9H2,1-3H3/t14-,16+/m0/s1
InChIKeyFCBAAZDYILRDAA-GOEBONIOSA-N
XLogP3.57
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (2R,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053420
ethyl (2R,5S)-2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143184
2-methoxyethyl 5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325717
2-methoxyethyl 2-ethyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325865
benzyl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325866
ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3095871
prop-2-enyl (2R,5R)-5-(3-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053460
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535
propan-2-yl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3319524
2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828766
2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828763

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2143303) is 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc(Cl)c3)N2C1=O.
What is the InChIKey of 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FCBAAZDYILRDAA-GOEBONIOSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-14-17(23)22-16(12-6-5-7-13(20)10-12)15(11(2)21-19(22)27-14)18(24)26-9-8-25-3/h5-7,10,14,16H,4,8-9H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S,5R)-5-(3-chlorophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2143303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).