methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H22N2O3S — CID 129439181

IUPACmethyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1/C=C\c1ccccc1
InChIInChI=1S/C26H22N2O3S/c1-18-23(25(30)31-2)21(17-16-20-12-7-4-8-13-20)28-24(29)22(32-26(28)27-18)15-9-14-19-10-5-3-6-11-19/h3-17,21H,1-2H3/b14-9-,17-16-,22-15?/t21-/m1/s1
InChIKeyKTENBXQFCAFJKA-UMVUMHCHSA-N
MW442.54 g/mol
LogP3.74
Rot. Bonds5

About methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129439181) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129439181
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Namemethyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1/C=C\c1ccccc1
InChIInChI=1S/C26H22N2O3S/c1-18-23(25(30)31-2)21(17-16-20-12-7-4-8-13-20)28-24(29)22(32-26(28)27-18)15-9-14-19-10-5-3-6-11-19/h3-17,21H,1-2H3/b14-9-,17-16-,22-15?/t21-/m1/s1
InChIKeyKTENBXQFCAFJKA-UMVUMHCHSA-N
XLogP3.74
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21177838
methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 34318322
methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853534
methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23742367
methyl (2Z,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248116
methyl (2E,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870969
methyl 2-cinnamylidene-7-methyl-3-oxo-5-(4-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4629501
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
ethyl 2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23857888
propan-2-yl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51663622
ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2852840
ethyl (5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441967

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129439181) is methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1/C=C\c1ccccc1.
What is the InChIKey of methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KTENBXQFCAFJKA-UMVUMHCHSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-18-23(25(30)31-2)21(17-16-20-12-7-4-8-13-20)28-24(29)22(32-26(28)27-18)15-9-14-19-10-5-3-6-11-19/h3-17,21H,1-2H3/b14-9-,17-16-,22-15?/t21-/m1/s1.
What are the key properties of methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129439181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).