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

C25H24N2O4S — CID 3898773

IUPACmethyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)C)c(=O)n2C1c1ccccc1
InChIInChI=1S/C25H24N2O4S/c1-15(2)31-19-13-9-8-12-18(19)14-20-23(28)27-22(17-10-6-5-7-11-17)21(24(29)30-4)16(3)26-25(27)32-20/h5-15,22H,1-4H3
InChIKeyLNIAXWFEPJZFSE-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.20
Rot. Bonds5

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

methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3898773) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3898773
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Namemethyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)C)c(=O)n2C1c1ccccc1
InChIInChI=1S/C25H24N2O4S/c1-15(2)31-19-13-9-8-12-18(19)14-20-23(28)27-22(17-10-6-5-7-11-17)21(24(29)30-4)16(3)26-25(27)32-20/h5-15,22H,1-4H3
InChIKeyLNIAXWFEPJZFSE-UHFFFAOYSA-N
XLogP3.20
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452
ethyl (5S)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443093
ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 29093595
methyl 2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2850099
ethyl 2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853807
methyl 2-[(2-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23876156
prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444159
methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3655319
methyl 2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3327275
methyl (2E,5R)-2-[(2-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2130776
methyl (5S)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442765
methyl (2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5346519

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3898773) is methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)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-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)C)c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LNIAXWFEPJZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15(2)31-19-13-9-8-12-18(19)14-20-23(28)27-22(17-10-6-5-7-11-17)21(24(29)30-4)16(3)26-25(27)32-20/h5-15,22H,1-4H3.
What are the key properties of methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-oxo-5-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3898773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).