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

C21H22ClN3O3S — CID 98293783

IUPACmethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H22ClN3O3S/c1-13-18(20(27)28-2)19(15-7-3-4-8-16(15)22)25-14(12-29-21(25)23-13)11-17(26)24-9-5-6-10-24/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3/t19-/m0/s1
InChIKeyMGHRTFSJRIKYCP-IBGZPJMESA-N
MW431.95 g/mol
LogP4.10
Rot. Bonds4

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

methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98293783) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98293783
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Namemethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H22ClN3O3S/c1-13-18(20(27)28-2)19(15-7-3-4-8-16(15)22)25-14(12-29-21(25)23-13)11-17(26)24-9-5-6-10-24/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3/t19-/m0/s1
InChIKeyMGHRTFSJRIKYCP-IBGZPJMESA-N
XLogP4.10
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(2-chlorophenyl)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882550
methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210200
prop-2-enyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98429673
ethyl 5-(2-methoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828035
2-methoxyethyl 5-(2-fluorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828773
methyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98426644
methyl 5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827889
ethyl 1-[2-[5-(2-chlorophenyl)-7-methyl-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42827793
methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98355800
methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112405
methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112363
methyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 83279329

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98293783) is methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccccc1Cl.
What is the InChIKey of methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MGHRTFSJRIKYCP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13-18(20(27)28-2)19(15-7-3-4-8-16(15)22)25-14(12-29-21(25)23-13)11-17(26)24-9-5-6-10-24/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 431.95 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98293783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).