methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24N2O5S — CID 126039741

IUPACmethyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(OC)ccc3OC)c2=O)=N1
InChIInChI=1S/C25H24N2O5S/c1-5-18-21(24(29)32-4)22(15-9-7-6-8-10-15)27-23(28)20(33-25(27)26-18)14-16-13-17(30-2)11-12-19(16)31-3/h6-14,22H,5H2,1-4H3/b20-14+/t22-/m1/s1
InChIKeyLGIXSRNRXJLBBP-VOSMRYOYSA-N
MW464.54 g/mol
LogP2.82
Rot. Bonds6

About methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039741) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126039741
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namemethyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(OC)ccc3OC)c2=O)=N1
InChIInChI=1S/C25H24N2O5S/c1-5-18-21(24(29)32-4)22(15-9-7-6-8-10-15)27-23(28)20(33-25(27)26-18)14-16-13-17(30-2)11-12-19(16)31-3/h6-14,22H,5H2,1-4H3/b20-14+/t22-/m1/s1
InChIKeyLGIXSRNRXJLBBP-VOSMRYOYSA-N
XLogP2.82
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036713
methyl (2Z,5S)-7-ethyl-2-[(2-methylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041150
methyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042947
methyl (2E,5S)-2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050972
methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049530
methyl (2Z,5S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054194
methyl 2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2850099
methyl (2E,5S)-2-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055287
methyl (2E,5R)-2-[[5-bromo-2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045224
methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041035
methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039574

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039741) is methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(OC)ccc3OC)c2=O)=N1.
What is the InChIKey of methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LGIXSRNRXJLBBP-VOSMRYOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-5-18-21(24(29)32-4)22(15-9-7-6-8-10-15)27-23(28)20(33-25(27)26-18)14-16-13-17(30-2)11-12-19(16)31-3/h6-14,22H,5H2,1-4H3/b20-14+/t22-/m1/s1.
What are the key properties of methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).