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

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

2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98172084) has the molecular formula C30H30N2O8S and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98172084
Molecular Formula	C30H30N2O8S
Molecular Weight	578.64 g/mol
Exact Mass	578.17
IUPAC Name	2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC(C)=O)c4)c(=O)n32)ccc1OC(C)=O
InChI	InChI=1S/C30H30N2O8S/c1-16(2)15-38-29(36)26-17(3)31-30-32(27(26)21-10-11-23(40-19(5)34)24(14-21)37-6)28(35)25(41-30)13-20-8-7-9-22(12-20)39-18(4)33/h7-14,16,27H,15H2,1-6H3/b25-13+/t27-/m1/s1
InChIKey	LMJAFZZFRYVQSH-CCVBWGSMSA-N
XLogP	3.29
TPSA	122.49 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98172084) is 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC(C)=O)c4)c(=O)n32)ccc1OC(C)=O.

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

The InChIKey is LMJAFZZFRYVQSH-CCVBWGSMSA-N. The full InChI is InChI=1S/C30H30N2O8S/c1-16(2)15-38-29(36)26-17(3)31-30-32(27(26)21-10-11-23(40-19(5)34)24(14-21)37-6)28(35)25(41-30)13-20-8-7-9-22(12-20)39-18(4)33/h7-14,16,27H,15H2,1-6H3/b25-13+/t27-/m1/s1.

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

2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98172084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).