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

C18H19BrN2O3S — CID 2056500

IUPACpropan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)N2C(=O)[C@@H](C)SC2=N1
InChIInChI=1S/C18H19BrN2O3S/c1-9(2)24-17(23)14-10(3)20-18-21(16(22)11(4)25-18)15(14)12-5-7-13(19)8-6-12/h5-9,11,15H,1-4H3/t11-,15-/m1/s1
InChIKeyGJWWNFPDBHVDBI-IAQYHMDHSA-N
MW423.33 g/mol
LogP4.05
Rot. Bonds3

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

propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2056500) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2056500
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Namepropan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)N2C(=O)[C@@H](C)SC2=N1
InChIInChI=1S/C18H19BrN2O3S/c1-9(2)24-17(23)14-10(3)20-18-21(16(22)11(4)25-18)15(14)12-5-7-13(19)8-6-12/h5-9,11,15H,1-4H3/t11-,15-/m1/s1
InChIKeyGJWWNFPDBHVDBI-IAQYHMDHSA-N
XLogP4.05
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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 5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3308331
propan-2-yl 2,7-dimethyl-5-(2-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2945617
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
propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 41079732
2-methylpropyl (2R,5S)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053326
propan-2-yl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3319524
methyl 5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4984208
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520
prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4099558

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)N2C(=O)[C@@H](C)SC2=N1.
What is the InChIKey of propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GJWWNFPDBHVDBI-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-9(2)24-17(23)14-10(3)20-18-21(16(22)11(4)25-18)15(14)12-5-7-13(19)8-6-12/h5-9,11,15H,1-4H3/t11-,15-/m1/s1.
What are the key properties of propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 423.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2056500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).