ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26FN3O3S — CID 46145412

IUPACethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1ccc(C)cc1C
InChIInChI=1S/C26H26FN3O3S/c1-5-33-25(32)23-17(4)28-26-30(24(23)21-11-6-15(2)12-16(21)3)20(14-34-26)13-22(31)29-19-9-7-18(27)8-10-19/h6-12,14,24H,5,13H2,1-4H3,(H,29,31)
InChIKeyUMIMIGHIAQYPLM-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.61
Rot. Bonds6

About ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46145412) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46145412
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Nameethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1ccc(C)cc1C
InChIInChI=1S/C26H26FN3O3S/c1-5-33-25(32)23-17(4)28-26-30(24(23)21-11-6-15(2)12-16(21)3)20(14-34-26)13-22(31)29-19-9-7-18(27)8-10-19/h6-12,14,24H,5,13H2,1-4H3,(H,29,31)
InChIKeyUMIMIGHIAQYPLM-UHFFFAOYSA-N
XLogP5.61
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827795
ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154807
ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205340
methyl 5-(2,5-dimethoxyphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829149
methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112203
methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154728
ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373026
ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234134
2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830670
ethyl 5-(2,4-dimethylphenyl)-7-methyl-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882504
prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202761
methyl 5-(2,4-dimethylphenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46145412) is ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2C1c1ccc(C)cc1C.
What is the InChIKey of ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UMIMIGHIAQYPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-5-33-25(32)23-17(4)28-26-30(24(23)21-11-6-15(2)12-16(21)3)20(14-34-26)13-22(31)29-19-9-7-18(27)8-10-19/h6-12,14,24H,5,13H2,1-4H3,(H,29,31).
What are the key properties of ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dimethylphenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46145412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).