2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid

C27H18IN3O7S2 — CID 11490915

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c(I)c1
InChIInChI=1S/C27H18IN3O7S2/c28-21-12-16(40(29,36)37)4-8-22(21)31-27(39)30-13-1-5-17(20(9-13)26(34)35)25-18-6-2-14(32)10-23(18)38-24-11-15(33)3-7-19(24)25/h1-12,32H,(H,34,35)(H2,29,36,37)(H2,30,31,39)
InChIKeyXNMAZOWMVDTOOF-UHFFFAOYSA-N
MW687.49 g/mol
LogP5.03
Rot. Bonds5

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid (PubChem CID 11490915) has the molecular formula C27H18IN3O7S2 and a molecular weight of 687.49 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid
PubChem CID11490915
Molecular FormulaC27H18IN3O7S2
Molecular Weight687.49 g/mol
Exact Mass686.96
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c(I)c1
InChIInChI=1S/C27H18IN3O7S2/c28-21-12-16(40(29,36)37)4-8-22(21)31-27(39)30-13-1-5-17(20(9-13)26(34)35)25-18-6-2-14(32)10-23(18)38-24-11-15(33)3-7-19(24)25/h1-12,32H,(H,34,35)(H2,29,36,37)(H2,30,31,39)
InChIKeyXNMAZOWMVDTOOF-UHFFFAOYSA-N
XLogP5.03
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.49
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid (CID 11490915) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid is NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c(I)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid?
The InChIKey is XNMAZOWMVDTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18IN3O7S2/c28-21-12-16(40(29,36)37)4-8-22(21)31-27(39)30-13-1-5-17(20(9-13)26(34)35)25-18-6-2-14(32)10-23(18)38-24-11-15(33)3-7-19(24)25/h1-12,32H,(H,34,35)(H2,29,36,37)(H2,30,31,39).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid has a molecular weight of 687.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodo-4-sulfamoylphenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 11490915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).