2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide

C29H25N3O8S — CID 163601624

About 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide

2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide (PubChem CID 163601624) has the molecular formula C29H25N3O8S and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide.

Molecular Properties

• Compound Name: 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide
• PubChem CID: 163601624
• Molecular Formula: C29H25N3O8S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.14
• IUPAC Name: 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[NH+]([O-])O)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25N3O8S/c1-4-37-28(34)25-16(3)30-29-31(26(25)17-6-9-22-23(12-17)39-14-38-22)27(33)24(41-29)13-18-7-10-21(40-18)19-8-5-15(2)11-20(19)32(35)36/h5-13,26,32,35H,4,14H2,1-3H3/b24-13-
• InChIKey: GYDQDMBZSITRDI-CFRMEGHHSA-N
• XLogP: 2.50
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

The IUPAC name of 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide (CID 163601624) is 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide.

What is the SMILES notation for 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

The canonical SMILES for 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[NH+]([O-])O)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

The InChIKey is GYDQDMBZSITRDI-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H25N3O8S/c1-4-37-28(34)25-16(3)30-29-31(26(25)17-6-9-22-23(12-17)39-14-38-22)27(33)24(41-29)13-18-7-10-21(40-18)19-8-5-15(2)11-20(19)32(35)36/h5-13,26,32,35H,4,14H2,1-3H3/b24-13-.

What are the key properties of 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide?

2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide has a molecular weight of 575.60 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-[5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-N-hydroxy-5-methylbenzeneamine oxide is sourced from PubChem (CID 163601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).