5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C23H15Br4N3O5S — CID 102131024

About 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 102131024) has the molecular formula C23H15Br4N3O5S and a molecular weight of 765.07 g/mol. Its IUPAC name is 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 102131024
• Molecular Formula: C23H15Br4N3O5S
• Molecular Weight: 765.07 g/mol
• Exact Mass: 760.75
• IUPAC Name: 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: NCCNC(=S)Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1
• InChI: InChI=1S/C23H15Br4N3O5S/c24-13-6-11-15(9-2-1-8(5-10(9)22(33)34)30-23(36)29-4-3-28)12-7-14(25)19(32)17(27)21(12)35-20(11)16(26)18(13)31/h1-2,5-7,31H,3-4,28H2,(H,33,34)(H2,29,30,36)
• InChIKey: MDCCENKGWZABQU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 137.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.07
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 102131024) is 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCCNC(=S)Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1.

What is the InChIKey of 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is MDCCENKGWZABQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br4N3O5S/c24-13-6-11-15(9-2-1-8(5-10(9)22(33)34)30-23(36)29-4-3-28)12-7-14(25)19(32)17(27)21(12)35-20(11)16(26)18(13)31/h1-2,5-7,31H,3-4,28H2,(H,33,34)(H2,29,30,36).

What are the key properties of 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 765.07 g/mol, XLogP of 6.26, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 102131024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).