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

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

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4276584) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	4276584
Molecular Formula	C29H30N2O6S
Molecular Weight	534.63 g/mol
Exact Mass	534.18
IUPAC Name	ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C29H30N2O6S/c1-7-36-28(34)25-17(4)30-29-31(26(25)21-12-13-22(37-18(5)32)23(15-21)35-6)27(33)24(38-29)14-19-8-10-20(11-9-19)16(2)3/h8-16,26H,7H2,1-6H3
InChIKey	LNTZFUYFKVABGF-UHFFFAOYSA-N
XLogP	3.86
TPSA	96.19 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.86
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 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4276584) is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is LNTZFUYFKVABGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-7-36-28(34)25-17(4)30-29-31(26(25)21-12-13-22(37-18(5)32)23(15-21)35-6)27(33)24(38-29)14-19-8-10-20(11-9-19)16(2)3/h8-16,26H,7H2,1-6H3.

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

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4276584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).