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

C27H26FN3O4S — CID 42831566

IUPACethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCOCC3)N2C1c1cccc(F)c1
InChIInChI=1S/C27H26FN3O4S/c1-2-35-26(33)23-24(18-7-4-3-5-8-18)29-27-31(25(23)19-9-6-10-20(28)15-19)21(17-36-27)16-22(32)30-11-13-34-14-12-30/h3-10,15,17,25H,2,11-14,16H2,1H3
InChIKeyKKDTZFMQISBUFJ-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.35
Rot. Bonds6

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

ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831566) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42831566
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Nameethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCOCC3)N2C1c1cccc(F)c1
InChIInChI=1S/C27H26FN3O4S/c1-2-35-26(33)23-24(18-7-4-3-5-8-18)29-27-31(25(23)19-9-6-10-20(28)15-19)21(17-36-27)16-22(32)30-11-13-34-14-12-30/h3-10,15,17,25H,2,11-14,16H2,1H3
InChIKeyKKDTZFMQISBUFJ-UHFFFAOYSA-N
XLogP4.35
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831061
ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98425246
ethyl 5-(3-fluorophenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828082
ethyl 5-(3-fluorophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831564
ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210108
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 (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(3-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98425066
ethyl (5R)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98361242
2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42826904
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
ethyl (5R)-5-(3,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98403176

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCOCC3)N2C1c1cccc(F)c1.
What is the InChIKey of ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KKDTZFMQISBUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-2-35-26(33)23-24(18-7-4-3-5-8-18)29-27-31(25(23)19-9-6-10-20(28)15-19)21(17-36-27)16-22(32)30-11-13-34-14-12-30/h3-10,15,17,25H,2,11-14,16H2,1H3.
What are the key properties of ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).