ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143458) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98143458
Molecular Formula	C30H32N2O6S
Molecular Weight	548.66 g/mol
Exact Mass	548.20
IUPAC Name	ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C30H32N2O6S/c1-8-37-28(35)25-17(2)31-29-32(26(25)20-11-14-22(38-18(3)33)23(16-20)36-7)27(34)24(39-29)15-19-9-12-21(13-10-19)30(4,5)6/h9-16,26H,8H2,1-7H3/b24-15+/t26-/m0/s1
InChIKey	PBCGPFKPZMTBII-GVMLUORFSA-N
XLogP	4.03
TPSA	96.19 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143458) is ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PBCGPFKPZMTBII-GVMLUORFSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-8-37-28(35)25-17(2)31-29-32(26(25)20-11-14-22(38-18(3)33)23(16-20)36-7)27(34)24(39-29)15-19-9-12-21(13-10-19)30(4,5)6/h9-16,26H,8H2,1-7H3/b24-15+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).