propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H28N2O5S — CID 3308331

IUPACpropan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC(C)C(=O)N32)cc1OCC
InChIInChI=1S/C22H28N2O5S/c1-7-27-16-10-9-15(11-17(16)28-8-2)19-18(21(26)29-12(3)4)13(5)23-22-24(19)20(25)14(6)30-22/h9-12,14,19H,7-8H2,1-6H3
InChIKeyHCSRERQRFUYXQN-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.08
Rot. Bonds7

About propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3308331) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3308331
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namepropan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC(C)C(=O)N32)cc1OCC
InChIInChI=1S/C22H28N2O5S/c1-7-27-16-10-9-15(11-17(16)28-8-2)19-18(21(26)29-12(3)4)13(5)23-22-24(19)20(25)14(6)30-22/h9-12,14,19H,7-8H2,1-6H3
InChIKeyHCSRERQRFUYXQN-UHFFFAOYSA-N
XLogP4.08
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059911
methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059909
2-methylpropyl 5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310424
2-methylpropyl (2S,5R)-5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053332
prop-2-enyl (2R,5R)-5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053470
prop-2-enyl 5-(4-butoxy-3-ethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3333570
propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056500
propan-2-yl 5-(4-iodophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4697870
propan-2-yl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3308318
propan-2-yl 6-(4-butoxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3303341
2-methylpropyl 5-(4-ethylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310427
propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056531

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3308331) is propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SC(C)C(=O)N32)cc1OCC.
What is the InChIKey of propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HCSRERQRFUYXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-7-27-16-10-9-15(11-17(16)28-8-2)19-18(21(26)29-12(3)4)13(5)23-22-24(19)20(25)14(6)30-22/h9-12,14,19H,7-8H2,1-6H3.
What are the key properties of propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3308331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).