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

C76H66Br4N16O19S8 — CID 90912167

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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid (PubChem CID 90912167) has the molecular formula C76H66Br4N16O19S8 and a molecular weight of 2083.61 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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid
• PubChem CID: 90912167
• Molecular Formula: C76H66Br4N16O19S8
• Molecular Weight: 2083.61 g/mol
• Exact Mass: 2077.92
• 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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid
• SMILES: O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)C(Nc1ccc2ccccc2c1)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc6ccccc6c5)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/C76H66Br4N16O19S8/c77-57-29-41(30-58(78)67(57)97)39-83-91-69(99)65(85-51-19-13-43-5-1-3-7-49(43)33-51)71(101)93-95-75(118)89-55-23-17-47(63(37-55)122(109,110)111)11-9-45-15-21-53(35-61(45)120(103,104)105)87-73(116)81-25-27-115-28-26-82-74(117)88-54-22-16-46(62(36-54)121(106,107)108)10-12-48-18-24-56(38-64(48)123(112,113)114)90-76(119)96-94-72(102)66(86-52-20-14-44-6-2-4-8-50(44)34-52)70(100)92-84-40-42-31-59(79)68(98)60(80)32-42/h1-24,29-40,65-66,85-86,97-98H,25-28H2,(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H2,81,87,116)(H2,82,88,117)(H2,89,95,118)(H2,90,96,119)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)/b11-9+,12-10+,83-39-,84-40-
• InChIKey: GEDAGOSMDAAPTC-DDEXBFPRSA-N
• XLogP: 10.97
• TPSA: 528.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2083.61
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

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-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid (CID 90912167) 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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid is O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)C(Nc1ccc2ccccc2c1)C(=O)NNC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)NCCOCCNC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)NNC(=O)C(Nc5ccc6ccccc6c5)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-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-5-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid?

The InChIKey is GEDAGOSMDAAPTC-DDEXBFPRSA-N. The full InChI is InChI=1S/C76H66Br4N16O19S8/c77-57-29-41(30-58(78)67(57)97)39-83-91-69(99)65(85-51-19-13-43-5-1-3-7-49(43)33-51)71(101)93-95-75(118)89-55-23-17-47(63(37-55)122(109,110)111)11-9-45-15-21-53(35-61(45)120(103,104)105)87-73(116)81-25-27-115-28-26-82-74(117)88-54-22-16-46(62(36-54)121(106,107)108)10-12-48-18-24-56(38-64(48)123(112,113)114)90-76(119)96-94-72(102)66(86-52-20-14-44-6-2-4-8-50(44)34-52)70(100)92-84-40-42-31-59(79)68(98)60(80)32-42/h1-24,29-40,65-66,85-86,97-98H,25-28H2,(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H2,81,87,116)(H2,82,88,117)(H2,89,95,118)(H2,90,96,119)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)/b11-9+,12-10+,83-39-,84-40-.

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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid has a molecular weight of 2083.61 g/mol, XLogP of 10.97, 30 rotatable bonds, 20 hydrogen bond donors, and 23 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-[2-[2-[[4-[(E)-2-[4-[[[3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(naphthalen-2-ylamino)-3-oxopropanoyl]amino]carbamothioylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamothioylamino]ethoxy]ethylcarbamothioylamino]benzenesulfonic acid is sourced from PubChem (CID 90912167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).