2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid

C37H32Br2N8O9S4 — CID 136641480

About 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid

2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid (PubChem CID 136641480) has the molecular formula C37H32Br2N8O9S4 and a molecular weight of 1020.79 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid
• PubChem CID: 136641480
• Molecular Formula: C37H32Br2N8O9S4
• Molecular Weight: 1020.79 g/mol
• Exact Mass: 1017.95
• IUPAC Name: 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid
• SMILES: CNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NNC(=O)C(Nc3ccc4ccccc4c3)C(=O)N/N=C\c3cc(Br)c(O)c(Br)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C37H32Br2N8O9S4/c1-40-36(57)43-26-12-9-22(30(17-26)59(51,52)53)6-7-23-10-13-27(18-31(23)60(54,55)56)44-37(58)47-46-35(50)32(42-25-11-8-21-4-2-3-5-24(21)16-25)34(49)45-41-19-20-14-28(38)33(48)29(39)15-20/h2-19,32,42,48H,1H3,(H,45,49)(H,46,50)(H2,40,43,57)(H2,44,47,58)(H,51,52,53)(H,54,55,56)/b7-6+,41-19-
• InChIKey: LAYRTOMACZDJAT-MDBBZPCJSA-N
• XLogP: 5.60
• TPSA: 259.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid (CID 136641480) is 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid is CNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NNC(=O)C(Nc3ccc4ccccc4c3)C(=O)N/N=C\c3cc(Br)c(O)c(Br)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid?

The InChIKey is LAYRTOMACZDJAT-MDBBZPCJSA-N. The full InChI is InChI=1S/C37H32Br2N8O9S4/c1-40-36(57)43-26-12-9-22(30(17-26)59(51,52)53)6-7-23-10-13-27(18-31(23)60(54,55)56)44-37(58)47-46-35(50)32(42-25-11-8-21-4-2-3-5-24(21)16-25)34(49)45-41-19-20-14-28(38)33(48)29(39)15-20/h2-19,32,42,48H,1H3,(H,45,49)(H,46,50)(H2,40,43,57)(H2,44,47,58)(H,51,52,53)(H,54,55,56)/b7-6+,41-19-.

What are the key properties of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid?

2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid has a molecular weight of 1020.79 g/mol, XLogP of 5.60, 12 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-(methylcarbamothioylamino)benzenesulfonic acid is sourced from PubChem (CID 136641480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).