2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143672) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98143672
Molecular Formula	C30H32N2O6S
Molecular Weight	548.66 g/mol
Exact Mass	548.20
IUPAC Name	2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O
InChI	InChI=1S/C30H32N2O6S/c1-7-36-24-15-22(12-13-23(24)38-20(6)33)27-26(29(35)37-16-17(2)3)19(5)31-30-32(27)28(34)25(39-30)14-21-10-8-18(4)9-11-21/h8-15,17,27H,7,16H2,1-6H3/b25-14+/t27-/m0/s1
InChIKey	PSIBNQUDXJKLKG-XGLZOBASSA-N
XLogP	4.07
TPSA	96.19 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.07
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 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143672) is 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is PSIBNQUDXJKLKG-XGLZOBASSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-7-36-24-15-22(12-13-23(24)38-20(6)33)27-26(29(35)37-16-17(2)3)19(5)31-30-32(27)28(34)25(39-30)14-21-10-8-18(4)9-11-21/h8-15,17,27H,7,16H2,1-6H3/b25-14+/t27-/m0/s1.

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

2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).