ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H30N2O5S — CID 129444137

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

ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444137) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444137
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1
• InChI: InChI=1S/C28H30N2O5S/c1-7-34-27(32)24-18(5)29-28-30(25(24)20-11-8-17(4)22(15-20)33-6)26(31)23(36-28)14-19-9-12-21(13-10-19)35-16(2)3/h8-16,25H,7H2,1-6H3/t25-/m0/s1
• InChIKey: RNFSNHPNIGPEFW-VWLOTQADSA-N
• XLogP: 3.90
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444137) is ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)c(OC)c1.

What is the InChIKey of ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RNFSNHPNIGPEFW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-7-34-27(32)24-18(5)29-28-30(25(24)20-11-8-17(4)22(15-20)33-6)26(31)23(36-28)14-19-9-12-21(13-10-19)35-16(2)3/h8-16,25H,7H2,1-6H3/t25-/m0/s1.

What are the key properties of ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).