2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

C23H19FN2O4S — CID 42826904

IUPAC2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)O)N2C1c1ccc(F)cc1
InChIInChI=1S/C23H19FN2O4S/c1-2-30-22(29)19-20(14-6-4-3-5-7-14)25-23-26(17(13-31-23)12-18(27)28)21(19)15-8-10-16(24)11-9-15/h3-11,13,21H,2,12H2,1H3,(H,27,28)
InChIKeyVJQACSRODIBTSK-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.58
Rot. Bonds6

About 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (PubChem CID 42826904) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
PubChem CID42826904
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)O)N2C1c1ccc(F)cc1
InChIInChI=1S/C23H19FN2O4S/c1-2-30-22(29)19-20(14-6-4-3-5-7-14)25-23-26(17(13-31-23)12-18(27)28)21(19)15-8-10-16(24)11-9-15/h3-11,13,21H,2,12H2,1H3,(H,27,28)
InChIKeyVJQACSRODIBTSK-UHFFFAOYSA-N
XLogP4.58
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98308981
ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831552
ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202278
ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202279
ethyl (5R)-5-(4-methylphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202334
ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204306
2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42826911
ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154405
ethyl (5R)-5-(4-chlorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98233995
ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831566
ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98425097
ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831505

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (CID 42826904) is 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)O)N2C1c1ccc(F)cc1.
What is the InChIKey of 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The InChIKey is VJQACSRODIBTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-2-30-22(29)19-20(14-6-4-3-5-7-14)25-23-26(17(13-31-23)12-18(27)28)21(19)15-8-10-16(24)11-9-15/h3-11,13,21H,2,12H2,1H3,(H,27,28).
What are the key properties of 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid has a molecular weight of 438.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 42826904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).