prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C18H17FN2O3S — CID 4099558

IUPACprop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3S/c1-4-9-24-17(23)14-10(2)20-18-21(16(22)11(3)25-18)15(14)12-5-7-13(19)8-6-12/h4-8,11,15H,1,9H2,2-3H3
InChIKeyLBGMOYSSTRWFTA-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.20
Rot. Bonds4

About prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4099558) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4099558
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Nameprop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3S/c1-4-9-24-17(23)14-10(2)20-18-21(16(22)11(3)25-18)15(14)12-5-7-13(19)8-6-12/h4-8,11,15H,1,9H2,2-3H3
InChIKeyLBGMOYSSTRWFTA-UHFFFAOYSA-N
XLogP3.20
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053350
prop-2-enyl (2S,5R)-5-(3-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053463
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
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
2-methylpropyl 5-(4-ethylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310427
prop-2-enyl (2R,5R)-5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053444
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 (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 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3308318
prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3328036

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4099558) is prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(F)cc1.
What is the InChIKey of prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LBGMOYSSTRWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-4-9-24-17(23)14-10(2)20-18-21(16(22)11(3)25-18)15(14)12-5-7-13(19)8-6-12/h4-8,11,15H,1,9H2,2-3H3.
What are the key properties of prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4099558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).