5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C35H27N5O7S — CID 5066502

About 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 5066502) has the molecular formula C35H27N5O7S and a molecular weight of 661.70 g/mol. Its IUPAC name is 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 5066502
• Molecular Formula: C35H27N5O7S
• Molecular Weight: 661.70 g/mol
• Exact Mass: 661.16
• IUPAC Name: 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: [H]/N=c1\ccc(-c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)nn1CCCC(=O)O
• InChI: InChI=1S/C35H27N5O7S/c36-31-14-13-28(39-40(31)15-1-2-32(43)44)19-3-5-20(6-4-19)37-35(48)38-21-7-10-24(27(16-21)34(45)46)33-25-11-8-22(41)17-29(25)47-30-18-23(42)9-12-26(30)33/h3-14,16-18,36,41H,1-2,15H2,(H,43,44)(H,45,46)(H2,37,38,48)/b36-31+
• InChIKey: VQGZBFDZKLNWFW-XKMRCYARSA-N
• XLogP: 5.99
• TPSA: 190.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 5066502) is 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc(-c2ccc(NC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)nn1CCCC(=O)O.

What is the InChIKey of 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is VQGZBFDZKLNWFW-XKMRCYARSA-N. The full InChI is InChI=1S/C35H27N5O7S/c36-31-14-13-28(39-40(31)15-1-2-32(43)44)19-3-5-20(6-4-19)37-35(48)38-21-7-10-24(27(16-21)34(45)46)33-25-11-8-22(41)17-29(25)47-30-18-23(42)9-12-26(30)33/h3-14,16-18,36,41H,1-2,15H2,(H,43,44)(H,45,46)(H2,37,38,48)/b36-31+.

What are the key properties of 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 661.70 g/mol, XLogP of 5.99, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-(3-carboxypropyl)-6-iminopyridazin-3-yl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 5066502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).