methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C18H19ClN2O4S — CID 40566675

IUPACmethyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=C2SCC(=O)N21
InChIInChI=1S/C18H19ClN2O4S/c1-4-7-25-13-6-5-11(19)8-12(13)16-15(17(23)24-3)10(2)20-18-21(16)14(22)9-26-18/h5-6,8,16H,4,7,9H2,1-3H3/t16-/m0/s1
InChIKeyDDDFSGGLZULVOJ-INIZCTEOSA-N
MW394.88 g/mol
LogP3.56
Rot. Bonds5

About methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40566675) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID40566675
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Namemethyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=C2SCC(=O)N21
InChIInChI=1S/C18H19ClN2O4S/c1-4-7-25-13-6-5-11(19)8-12(13)16-15(17(23)24-3)10(2)20-18-21(16)14(22)9-26-18/h5-6,8,16H,4,7,9H2,1-3H3/t16-/m0/s1
InChIKeyDDDFSGGLZULVOJ-INIZCTEOSA-N
XLogP3.56
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 100818522
methyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2958196
methyl (5S)-5-(1,3-dimethylpyrazol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51390791
methyl 5-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19622677
methyl (5S)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1228830
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1238082
ethyl 5-(3,4-dichlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 134123979
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
methyl (6R)-8-methyl-6-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7045953
methyl (5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1359526
ethyl 7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5156446
ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2885717

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40566675) is methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=C2SCC(=O)N21.
What is the InChIKey of methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DDDFSGGLZULVOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-4-7-25-13-6-5-11(19)8-12(13)16-15(17(23)24-3)10(2)20-18-21(16)14(22)9-26-18/h5-6,8,16H,4,7,9H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40566675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).