methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H17F3N2O3S — CID 4527508

IUPACmethyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(F)(F)F)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C23H17F3N2O3S/c1-13-18(21(30)31-2)19(15-6-4-3-5-7-15)28-20(29)17(32-22(28)27-13)12-14-8-10-16(11-9-14)23(24,25)26/h3-12,19H,1-2H3
InChIKeyRIIHPDRTLOTRER-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.43
Rot. Bonds3

About methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4527508) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4527508
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Namemethyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(F)(F)F)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C23H17F3N2O3S/c1-13-18(21(30)31-2)19(15-6-4-3-5-7-15)28-20(29)17(32-22(28)27-13)12-14-8-10-16(11-9-14)23(24,25)26/h3-12,19H,1-2H3
InChIKeyRIIHPDRTLOTRER-UHFFFAOYSA-N
XLogP3.43
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23795499
methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6058492
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443414
methyl 2-[(4-butan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4021469
methyl 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3486521
methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452
methyl 2-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4301299
methyl (2E)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5349602
methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307813
methyl (2Z)-7-methyl-5-(3-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 10502135
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 2719173

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4527508) is methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(F)(F)F)cc3)c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RIIHPDRTLOTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-13-18(21(30)31-2)19(15-6-4-3-5-7-15)28-20(29)17(32-22(28)27-13)12-14-8-10-16(11-9-14)23(24,25)26/h3-12,19H,1-2H3.
What are the key properties of methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4527508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).