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

C26H26N2O6S — CID 2254463

IUPACethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C26H26N2O6S/c1-6-34-25(30)20-15(2)27-26-28(21(20)16-10-8-7-9-11-16)24(29)19(35-26)14-17-12-13-18(31-3)23(33-5)22(17)32-4/h7-14,21H,6H2,1-5H3/b19-14-/t21-/m0/s1
InChIKeyUMDNMUJDJQQTGT-PHJXOXRPSA-N
MW494.57 g/mol
LogP2.82
Rot. Bonds7

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

ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2254463) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2254463
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Nameethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C26H26N2O6S/c1-6-34-25(30)20-15(2)27-26-28(21(20)16-10-8-7-9-11-16)24(29)19(35-26)14-17-12-13-18(31-3)23(33-5)22(17)32-4/h7-14,21H,6H2,1-5H3/b19-14-/t21-/m0/s1
InChIKeyUMDNMUJDJQQTGT-PHJXOXRPSA-N
XLogP2.82
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2879519
ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4532700
ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 986854
ethyl 2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853807
ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3801541
prop-2-enyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27273581
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6105866
ethyl (2Z,5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5443639
ethyl (2E)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290113
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6079019
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293602
ethyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293604

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2254463) is ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UMDNMUJDJQQTGT-PHJXOXRPSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-6-34-25(30)20-15(2)27-26-28(21(20)16-10-8-7-9-11-16)24(29)19(35-26)14-17-12-13-18(31-3)23(33-5)22(17)32-4/h7-14,21H,6H2,1-5H3/b19-14-/t21-/m0/s1.
What are the key properties of ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-7-methyl-3-oxo-5-phenyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2254463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).