4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid

C26H23N3O3S — CID 135912303

IUPAC4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid
SMILESC/C(=N\NC(=S)c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccc(C)c(C)c2)c2ccccc12
InChIInChI=1S/C26H23N3O3S/c1-15-8-13-20(14-16(15)2)29-22-7-5-4-6-21(22)23(25(29)30)17(3)27-28-24(33)18-9-11-19(12-10-18)26(31)32/h4-14,30H,1-3H3,(H,28,33)(H,31,32)/b27-17+
InChIKeyAOSXMZXEDQTTJR-WPWMEQJKSA-N
MW457.56 g/mol
LogP5.34
Rot. Bonds5

About 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid

4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid (PubChem CID 135912303) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid
PubChem CID135912303
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid
SMILESC/C(=N\NC(=S)c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccc(C)c(C)c2)c2ccccc12
InChIInChI=1S/C26H23N3O3S/c1-15-8-13-20(14-16(15)2)29-22-7-5-4-6-21(22)23(25(29)30)17(3)27-28-24(33)18-9-11-19(12-10-18)26(31)32/h4-14,30H,1-3H3,(H,28,33)(H,31,32)/b27-17+
InChIKeyAOSXMZXEDQTTJR-WPWMEQJKSA-N
XLogP5.34
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid?
The IUPAC name of 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid (CID 135912303) is 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid?
The canonical SMILES for 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid is C/C(=N\NC(=S)c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccc(C)c(C)c2)c2ccccc12.
What is the InChIKey of 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid?
The InChIKey is AOSXMZXEDQTTJR-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-15-8-13-20(14-16(15)2)29-22-7-5-4-6-21(22)23(25(29)30)17(3)27-28-24(33)18-9-11-19(12-10-18)26(31)32/h4-14,30H,1-3H3,(H,28,33)(H,31,32)/b27-17+.
What are the key properties of 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid?
4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid has a molecular weight of 457.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[1-(3,4-dimethylphenyl)-2-hydroxyindol-3-yl]ethylideneamino]carbamothioyl]benzoic acid is sourced from PubChem (CID 135912303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).