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

C17H18N2O2S — CID 39819551

IUPACethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(C)N2[C@H]1c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-4-21-16(20)14-12(3)18-17-19(11(2)10-22-17)15(14)13-8-6-5-7-9-13/h5-10,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyXQBBRDUZCXRARK-HNNXBMFYSA-N
MW314.41 g/mol
LogP3.84
Rot. Bonds3

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

ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 39819551) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID39819551
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(C)N2[C@H]1c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-4-21-16(20)14-12(3)18-17-19(11(2)10-22-17)15(14)13-8-6-5-7-9-13/h5-10,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyXQBBRDUZCXRARK-HNNXBMFYSA-N
XLogP3.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285
2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42826911
ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827584
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 178068380
ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829293
ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126379839
benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828896

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 39819551) is ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(C)N2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XQBBRDUZCXRARK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-21-16(20)14-12(3)18-17-19(11(2)10-22-17)15(14)13-8-6-5-7-9-13/h5-10,15H,4H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 39819551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).