[3-[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]-4-methoxyphenyl]-oxidoazanium

C29H25N3O8S — CID 140606350

About [3-[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]-4-methoxyphenyl]-oxidoazanium

[3-[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]-4-methoxyphenyl]-oxidoazanium (PubChem CID 140606350) has the molecular formula C29H25N3O8S and a molecular weight of 575.60 g/mol. Its IUPAC name is [3-[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]-4-methoxyphenyl]-oxidoazanium.

Molecular Properties

• Compound Name: [3-[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]-4-methoxyphenyl]-oxidoazanium
• PubChem CID: 140606350
• Molecular Formula: C29H25N3O8S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.14
• IUPAC Name: [3-[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]-4-methoxyphenyl]-oxidoazanium
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([NH2+][O-])ccc4OC)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25N3O8S/c1-4-37-28(34)25-15(2)30-29-32(26(25)16-5-8-22-23(11-16)39-14-38-22)27(33)24(41-29)13-18-7-10-21(40-18)19-12-17(31-35)6-9-20(19)36-3/h5-13,26H,4,14,31H2,1-3H3/b24-13-
• InChIKey: JEOZGLXYDIHFGE-CFRMEGHHSA-N
• XLogP: 2.49
• TPSA: 141.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[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]-4-methoxyphenyl]-oxidoazanium?

The IUPAC name of [3-[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]-4-methoxyphenyl]-oxidoazanium (CID 140606350) is [3-[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]-4-methoxyphenyl]-oxidoazanium.

What is the SMILES notation for [3-[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]-4-methoxyphenyl]-oxidoazanium?

The canonical SMILES for [3-[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]-4-methoxyphenyl]-oxidoazanium is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([NH2+][O-])ccc4OC)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

What is the InChIKey of [3-[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]-4-methoxyphenyl]-oxidoazanium?

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

What are the key properties of [3-[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]-4-methoxyphenyl]-oxidoazanium?

[3-[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]-4-methoxyphenyl]-oxidoazanium has a molecular weight of 575.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[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]-4-methoxyphenyl]-oxidoazanium is sourced from PubChem (CID 140606350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).