ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543316) has the molecular formula C26H23N3O9S and a molecular weight of 553.55 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124543316
Molecular Formula	C26H23N3O9S
Molecular Weight	553.55 g/mol
Exact Mass	553.12
IUPAC Name	ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChI	InChI=1S/C26H23N3O9S/c1-5-36-25(31)22-13(2)27-26-28(23(22)16-10-15(34-3)6-7-18(16)35-4)24(30)21(39-26)9-14-8-19-20(38-12-37-19)11-17(14)29(32)33/h6-11,23H,5,12H2,1-4H3/b21-9-/t23-/m0/s1
InChIKey	XSGFMUGMXMTXGY-NLHNCRNBSA-N
XLogP	2.45
TPSA	140.72 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543316) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XSGFMUGMXMTXGY-NLHNCRNBSA-N. The full InChI is InChI=1S/C26H23N3O9S/c1-5-36-25(31)22-13(2)27-26-28(23(22)16-10-15(34-3)6-7-18(16)35-4)24(30)21(39-26)9-14-8-19-20(38-12-37-19)11-17(14)29(32)33/h6-11,23H,5,12H2,1-4H3/b21-9-/t23-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).