acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 90486549) has the molecular formula C27H25ClN2O8S and a molecular weight of 573.02 g/mol. Its IUPAC name is acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	90486549
Molecular Formula	C27H25ClN2O8S
Molecular Weight	573.02 g/mol
Exact Mass	572.10
IUPAC Name	acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CC(=O)O.COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C25H21ClN2O6S.C2H4O2/c1-13-21(24(31)33-4)22(16-8-9-18(34-14(2)29)19(12-16)32-3)28-23(30)20(35-25(28)27-13)11-15-6-5-7-17(26)10-15;1-2(3)4/h5-12,22H,1-4H3;1H3,(H,3,4)/b20-11+;
InChIKey	PYKPESBAACCTCY-DOELHFPHSA-N
XLogP	3.09
TPSA	133.49 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 90486549) is acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)O.COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is PYKPESBAACCTCY-DOELHFPHSA-N. The full InChI is InChI=1S/C25H21ClN2O6S.C2H4O2/c1-13-21(24(31)33-4)22(16-8-9-18(34-14(2)29)19(12-16)32-3)28-23(30)20(35-25(28)27-13)11-15-6-5-7-17(26)10-15;1-2(3)4/h5-12,22H,1-4H3;1H3,(H,3,4)/b20-11+;.

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

acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.02 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90486549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).