2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide

C26H22N4O6S — CID 135650693

About 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide

2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide (PubChem CID 135650693) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
• PubChem CID: 135650693
• Molecular Formula: C26H22N4O6S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
• SMILES: COc1ccccc1-n1c(O)c(/C=N\NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2OC)c1=S
• InChI: InChI=1S/C26H22N4O6S/c1-35-21-13-7-4-10-18(21)29-24(33)17(15-27-28-23(32)16-9-3-6-12-20(16)31)25(34)30(26(29)37)19-11-5-8-14-22(19)36-2/h3-15,31,33H,1-2H3,(H,28,32)/b27-15-
• InChIKey: KVGQAOLEUKGRRY-DICXZTSXSA-N
• XLogP: 3.55
• TPSA: 127.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?

The IUPAC name of 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide (CID 135650693) is 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide.

What is the SMILES notation for 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?

The canonical SMILES for 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide is COc1ccccc1-n1c(O)c(/C=N\NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2OC)c1=S.

What is the InChIKey of 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?

The InChIKey is KVGQAOLEUKGRRY-DICXZTSXSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-35-21-13-7-4-10-18(21)29-24(33)17(15-27-28-23(32)16-9-3-6-12-20(16)31)25(34)30(26(29)37)19-11-5-8-14-22(19)36-2/h3-15,31,33H,1-2H3,(H,28,32)/b27-15-.

What are the key properties of 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide?

2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide has a molecular weight of 518.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 135650693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).