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

C24H20N2O5S — CID 23795499

IUPACmethyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-14-20(23(29)30-3)21(17-7-5-4-6-8-17)26-22(28)19(32-24(26)25-14)13-16-9-11-18(12-10-16)31-15(2)27/h4-13,21H,1-3H3
InChIKeyZZXRFTITDHQAAF-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.33
Rot. Bonds4

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

methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23795499) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID23795499
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namemethyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-14-20(23(29)30-3)21(17-7-5-4-6-8-17)26-22(28)19(32-24(26)25-14)13-16-9-11-18(12-10-16)31-15(2)27/h4-13,21H,1-3H3
InChIKeyZZXRFTITDHQAAF-UHFFFAOYSA-N
XLogP2.33
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-acetyloxyphenyl)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23799203
methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2133078
prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3692255
methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3114716
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
ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831696
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 7-methyl-3-oxo-5-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4527508
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 (2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6523414
ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1159758
methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23795499) is methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZZXRFTITDHQAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-14-20(23(29)30-3)21(17-7-5-4-6-8-17)26-22(28)19(32-24(26)25-14)13-16-9-11-18(12-10-16)31-15(2)27/h4-13,21H,1-3H3.
What are the key properties of methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23795499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).