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

C25H24FN3O4S — CID 46112544

IUPACethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-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(OC)cc3)N2C1c1ccccc1F
InChIInChI=1S/C25H24FN3O4S/c1-4-33-24(31)22-15(2)27-25-29(23(22)19-7-5-6-8-20(19)26)17(14-34-25)13-21(30)28-16-9-11-18(32-3)12-10-16/h5-12,14,23H,4,13H2,1-3H3,(H,28,30)
InChIKeyRDZOPDNRSAYVER-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.00
Rot. Bonds7

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

ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112544) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112544
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Nameethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-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(OC)cc3)N2C1c1ccccc1F
InChIInChI=1S/C25H24FN3O4S/c1-4-33-24(31)22-15(2)27-25-29(23(22)19-7-5-6-8-20(19)26)17(14-34-25)13-21(30)28-16-9-11-18(32-3)12-10-16/h5-12,14,23H,4,13H2,1-3H3,(H,28,30)
InChIKeyRDZOPDNRSAYVER-UHFFFAOYSA-N
XLogP5.00
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 2617282
2-({3-[2-(acetylamino)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}thio)-N-(4-ethoxyphenyl)acetamide
CID 3244041
4-tert-butyl-N-[4-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]benzamide
CID 16009458
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-[2-(4-methylphenoxy)acetamido]benzoate
CID 16027698
N-(4-methoxyphenyl)-1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572158
N-(4-amino-2-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135705769
N-(4-methoxyphenyl)-2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
CID 1148929
2-{[5-benzyl-4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 135439000
N-cyclopropyl-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680927
3-Methyl-N-[4-({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methoxy)phenyl]benzamide
CID 16009432
2-Methoxy-N-[4-({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methoxy)phenyl]benzamide
CID 16009456

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112544) is ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-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(OC)cc3)N2C1c1ccccc1F.
What is the InChIKey of ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RDZOPDNRSAYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-4-33-24(31)22-15(2)27-25-29(23(22)19-7-5-6-8-20(19)26)17(14-34-25)13-21(30)28-16-9-11-18(32-3)12-10-16/h5-12,14,23H,4,13H2,1-3H3,(H,28,30).
What are the key properties of ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorophenyl)-3-[2-(4-methoxyanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).