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

C17H17ClN2O3S — CID 7188178

IUPACethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3S/c1-4-23-16(22)13-9(2)19-17-20(15(21)10(3)24-17)14(13)11-7-5-6-8-12(11)18/h5-8,10,14H,4H2,1-3H3/t10-,14-/m1/s1
InChIKeyWIGUDZOANXRNPN-QMTHXVAHSA-N
MW364.85 g/mol
LogP3.55
Rot. Bonds3

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

ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 7188178) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID7188178
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Nameethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3S/c1-4-23-16(22)13-9(2)19-17-20(15(21)10(3)24-17)14(13)11-7-5-6-8-12(11)18/h5-8,10,14H,4H2,1-3H3/t10-,14-/m1/s1
InChIKeyWIGUDZOANXRNPN-QMTHXVAHSA-N
XLogP3.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3303042
ethyl (2R,5R)-2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6975557
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827798
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,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2142896
2-methylpropyl 5-(4-ethylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310427
benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053350
propan-2-yl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3308318
ethyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356468
propan-2-yl 2,7-dimethyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2945617
methyl (2R,5R)-5-(2,5-dimethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143380

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 7188178) is ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WIGUDZOANXRNPN-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-4-23-16(22)13-9(2)19-17-20(15(21)10(3)24-17)14(13)11-7-5-6-8-12(11)18/h5-8,10,14H,4H2,1-3H3/t10-,14-/m1/s1.
What are the key properties of ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 7188178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).