methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24N2O3S — CID 178068374

IUPACmethyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccccc2)N2C(=N1)S/C(=C/c1ccccc1)C2O
InChIInChI=1S/C24H24N2O3S/c1-3-10-18-20(23(28)29-2)21(17-13-8-5-9-14-17)26-22(27)19(30-24(26)25-18)15-16-11-6-4-7-12-16/h4-9,11-15,21-22,27H,3,10H2,1-2H3/b19-15+
InChIKeyZLODIWWAVITLGR-XDJHFCHBSA-N
MW420.53 g/mol
LogP4.73
Rot. Bonds5

About methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 178068374) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID178068374
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Namemethyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccccc2)N2C(=N1)S/C(=C/c1ccccc1)C2O
InChIInChI=1S/C24H24N2O3S/c1-3-10-18-20(23(28)29-2)21(17-13-8-5-9-14-17)26-22(27)19(30-24(26)25-18)15-16-11-6-4-7-12-16/h4-9,11-15,21-22,27H,3,10H2,1-2H3/b19-15+
InChIKeyZLODIWWAVITLGR-XDJHFCHBSA-N
XLogP4.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 178068380
methyl (2Z,5R)-7-ethyl-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040441
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043778
methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053417
methyl (2Z,5R)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044894
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039327
methyl (2Z,5S)-7-ethyl-2-[(3-fluorophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042980
methyl (2E,5R)-2-[[4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038150
methyl (2Z,5R)-7-ethyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038796
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 178068374) is methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OC)C(c2ccccc2)N2C(=N1)S/C(=C/c1ccccc1)C2O.
What is the InChIKey of methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZLODIWWAVITLGR-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-3-10-18-20(23(28)29-2)21(17-13-8-5-9-14-17)26-22(27)19(30-24(26)25-18)15-16-11-6-4-7-12-16/h4-9,11-15,21-22,27H,3,10H2,1-2H3/b19-15+.
What are the key properties of methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-benzylidene-3-hydroxy-5-phenyl-7-propyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178068374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).