2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate

C68H54Br4Cl4N16O19S8-4 — CID 90702093

About 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate

2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate (PubChem CID 90702093) has the molecular formula C68H54Br4Cl4N16O19S8-4 and a molecular weight of 2117.24 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate
• PubChem CID: 90702093
• Molecular Formula: C68H54Br4Cl4N16O19S8-4
• Molecular Weight: 2117.24 g/mol
• Exact Mass: 2109.70
• IUPAC Name: 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate
• SMILES: O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C\c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
• InChI: InChI=1S/C68H58Br4Cl4N16O19S8/c69-45-21-33(22-46(70)59(45)93)31-79-87-61(95)57(85-51-15-9-39(73)25-49(51)75)63(97)89-91-67(114)83-43-13-7-37(55(29-43)118(105,106)107)3-1-35-5-11-41(27-53(35)116(99,100)101)81-65(112)77-17-19-111-20-18-78-66(113)82-42-12-6-36(54(28-42)117(102,103)104)2-4-38-8-14-44(30-56(38)119(108,109)110)84-68(115)92-90-64(98)58(86-52-16-10-40(74)26-50(52)76)62(96)88-80-32-34-23-47(71)60(94)48(72)24-34/h1-16,21-32,57-58,85-86,93-94H,17-20H2,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H2,77,81,112)(H2,78,82,113)(H2,83,91,114)(H2,84,92,115)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/p-4/b3-1+,4-2+,79-31-,80-32-
• InChIKey: SCPCIMVIMZZDNP-QBDSICQNSA-J
• XLogP: 9.91
• TPSA: 539.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2117.24
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?

The IUPAC name of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate (CID 90702093) is 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate.

What is the SMILES notation for 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?

The canonical SMILES for 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate is O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)C(Nc1ccc(Cl)cc1Cl)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc(Cl)cc5Cl)C(=O)N/N=C\c5cc(Br)c(O)c(Br)c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])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-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?

The InChIKey is SCPCIMVIMZZDNP-QBDSICQNSA-J. The full InChI is InChI=1S/C68H58Br4Cl4N16O19S8/c69-45-21-33(22-46(70)59(45)93)31-79-87-61(95)57(85-51-15-9-39(73)25-49(51)75)63(97)89-91-67(114)83-43-13-7-37(55(29-43)118(105,106)107)3-1-35-5-11-41(27-53(35)116(99,100)101)81-65(112)77-17-19-111-20-18-78-66(113)82-42-12-6-36(54(28-42)117(102,103)104)2-4-38-8-14-44(30-56(38)119(108,109)110)84-68(115)92-90-64(98)58(86-52-16-10-40(74)26-50(52)76)62(96)88-80-32-34-23-47(71)60(94)48(72)24-34/h1-16,21-32,57-58,85-86,93-94H,17-20H2,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H2,77,81,112)(H2,78,82,113)(H2,83,91,114)(H2,84,92,115)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/p-4/b3-1+,4-2+,79-31-,80-32-.

What are the key properties of 2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate?

2-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate has a molecular weight of 2117.24 g/mol, XLogP of 9.91, 30 rotatable bonds, 16 hydrogen bond donors, and 27 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-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(2,4-dichloroanilino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonate is sourced from PubChem (CID 90702093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).