2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid

C27H21N5O14S3 — CID 140826967

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid (PubChem CID 140826967) has the molecular formula C27H21N5O14S3 and a molecular weight of 735.69 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
• PubChem CID: 140826967
• Molecular Formula: C27H21N5O14S3
• Molecular Weight: 735.69 g/mol
• Exact Mass: 735.02
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CS(=O)(=O)O)C(=O)n4cccn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C27H21N5O14S3/c28-17-6-4-14-20(15-5-7-18(29)24(49(43,44)45)22(15)46-21(14)23(17)48(40,41)42)13-3-2-12(10-16(13)27(35)36)25(33)31-19(11-47(37,38)39)26(34)32-9-1-8-30-32/h1-10,19,28H,11,29H2,(H,31,33)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b28-17+
• InChIKey: AHXSKMZDGRIDOA-OGLMXYFKSA-N
• XLogP: 0.98
• TPSA: 327.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid (CID 140826967) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NC(CS(=O)(=O)O)C(=O)n4cccn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid?

The InChIKey is AHXSKMZDGRIDOA-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H21N5O14S3/c28-17-6-4-14-20(15-5-7-18(29)24(49(43,44)45)22(15)46-21(14)23(17)48(40,41)42)13-3-2-12(10-16(13)27(35)36)25(33)31-19(11-47(37,38)39)26(34)32-9-1-8-30-32/h1-10,19,28H,11,29H2,(H,31,33)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/b28-17+.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid has a molecular weight of 735.69 g/mol, XLogP of 0.98, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 140826967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).