2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid

C68H58Br4Cl2N10O17S8 — CID 90858884

About 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid

2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid (PubChem CID 90858884) has the molecular formula C68H58Br4Cl2N10O17S8 and a molecular weight of 1934.32 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid
• PubChem CID: 90858884
• Molecular Formula: C68H58Br4Cl2N10O17S8
• Molecular Weight: 1934.32 g/mol
• Exact Mass: 1927.79
• IUPAC Name: 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid
• SMILES: O=C(CN(C(=S)Nc1ccc(/C=C/c2ccc(NC(=S)CCCOCCCC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)N(CC(=O)N/N=C\c5cc(Br)c(O)c(Br)c5)c5ccc(Cl)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(Cl)cc1)N/N=C\c1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C68H58Br4Cl2N10O17S8/c69-53-27-39(28-54(70)65(53)87)35-75-81-61(85)37-83(51-21-13-45(73)14-22-51)67(104)79-49-19-11-43(59(33-49)108(95,96)97)7-5-41-9-17-47(31-57(41)106(89,90)91)77-63(102)3-1-25-101-26-2-4-64(103)78-48-18-10-42(58(32-48)107(92,93)94)6-8-44-12-20-50(34-60(44)109(98,99)100)80-68(105)84(52-23-15-46(74)16-24-52)38-62(86)82-76-36-40-29-55(71)66(88)56(72)30-40/h5-24,27-36,87-88H,1-4,25-26,37-38H2,(H,77,102)(H,78,103)(H,79,104)(H,80,105)(H,81,85)(H,82,86)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b7-5+,8-6+,75-35-,76-36-
• InChIKey: KHBSNDUEEMXYDD-RMPCIMCFSA-N
• XLogP: 15.25
• TPSA: 404.69 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1934.32
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid (CID 90858884) is 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid is O=C(CN(C(=S)Nc1ccc(/C=C/c2ccc(NC(=S)CCCOCCCC(=S)Nc3ccc(/C=C/c4ccc(NC(=S)N(CC(=O)N/N=C\c5cc(Br)c(O)c(Br)c5)c5ccc(Cl)cc5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(Cl)cc1)N/N=C\c1cc(Br)c(O)c(Br)c1.

What is the InChIKey of 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid?

The InChIKey is KHBSNDUEEMXYDD-RMPCIMCFSA-N. The full InChI is InChI=1S/C68H58Br4Cl2N10O17S8/c69-53-27-39(28-54(70)65(53)87)35-75-81-61(85)37-83(51-21-13-45(73)14-22-51)67(104)79-49-19-11-43(59(33-49)108(95,96)97)7-5-41-9-17-47(31-57(41)106(89,90)91)77-63(102)3-1-25-101-26-2-4-64(103)78-48-18-10-42(58(32-48)107(92,93)94)6-8-44-12-20-50(34-60(44)109(98,99)100)80-68(105)84(52-23-15-46(74)16-24-52)38-62(86)82-76-36-40-29-55(71)66(88)56(72)30-40/h5-24,27-36,87-88H,1-4,25-26,37-38H2,(H,77,102)(H,78,103)(H,79,104)(H,80,105)(H,81,85)(H,82,86)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b7-5+,8-6+,75-35-,76-36-.

What are the key properties of 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid?

2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid has a molecular weight of 1934.32 g/mol, XLogP of 15.25, 30 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[(4-chlorophenyl)-[2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]carbamothioyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonic acid is sourced from PubChem (CID 90858884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).