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

C26H24N2O5S — CID 1159758

IUPACethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-5-32-25(31)22-16(3)27-26-28(23(22)19-10-12-20(13-11-19)33-17(4)29)24(30)21(34-26)14-18-8-6-15(2)7-9-18/h6-14,23H,5H2,1-4H3/t23-/m1/s1
InChIKeyGRYYGKRZWIEELI-HSZRJFAPSA-N
MW476.55 g/mol
LogP3.03
Rot. Bonds5

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

ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1159758) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID1159758
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Nameethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-5-32-25(31)22-16(3)27-26-28(23(22)19-10-12-20(13-11-19)33-17(4)29)24(30)21(34-26)14-18-8-6-15(2)7-9-18/h6-14,23H,5H2,1-4H3/t23-/m1/s1
InChIKeyGRYYGKRZWIEELI-HSZRJFAPSA-N
XLogP3.03
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.03
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

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
ethyl 2-[(4-acetyloxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3790812
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 982436
ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6154922
ethyl (5S)-5-(4-acetyloxyphenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441861
ethyl (2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117064982
ethyl (2E)-5-(4-acetyloxyphenyl)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11947575
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4553857
ethyl (2E,5R)-5-(4-methoxycarbonylphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27289661
ethyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11836941

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1.
What is the InChIKey of ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GRYYGKRZWIEELI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-5-32-25(31)22-16(3)27-26-28(23(22)19-10-12-20(13-11-19)33-17(4)29)24(30)21(34-26)14-18-8-6-15(2)7-9-18/h6-14,23H,5H2,1-4H3/t23-/m1/s1.
What are the key properties of ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(4-acetyloxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1159758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).