2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate

C76H60Br4N10O19S8-4 — CID 91417245

About 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate

2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate (PubChem CID 91417245) has the molecular formula C76H60Br4N10O19S8-4 and a molecular weight of 1993.52 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate
• PubChem CID: 91417245
• Molecular Formula: C76H60Br4N10O19S8-4
• Molecular Weight: 1993.52 g/mol
• Exact Mass: 1987.86
• IUPAC Name: 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate
• 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)c5O)c5ccc6ccccc6c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1ccc2ccccc2c1)N/N=C\c1cc(Br)c(O)c(Br)c1O
• InChI: InChI=1S/C76H64Br4N10O19S8/c77-59-33-51(71(93)69(79)73(59)95)39-81-87-65(91)41-89(57-27-21-43-7-1-3-9-49(43)31-57)75(112)85-55-25-19-47(63(37-55)116(103,104)105)15-13-45-17-23-53(35-61(45)114(97,98)99)83-67(110)11-5-29-109-30-6-12-68(111)84-54-24-18-46(62(36-54)115(100,101)102)14-16-48-20-26-56(38-64(48)117(106,107)108)86-76(113)90(58-28-22-44-8-2-4-10-50(44)32-58)42-66(92)88-82-40-52-34-60(78)74(96)70(80)72(52)94/h1-4,7-10,13-28,31-40,93-96H,5-6,11-12,29-30,41-42H2,(H,83,110)(H,84,111)(H,85,112)(H,86,113)(H,87,91)(H,88,92)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)/p-4/b15-13+,16-14+,81-39-,82-40-
• InChIKey: WXLBVAPRRVKQPZ-ZSHWNTRESA-J
• XLogP: 14.29
• TPSA: 456.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1993.52
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate?

The IUPAC name of 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate (CID 91417245) is 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate.

What is the SMILES notation for 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate?

The canonical SMILES for 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate 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)c5O)c5ccc6ccccc6c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1ccc2ccccc2c1)N/N=C\c1cc(Br)c(O)c(Br)c1O.

What is the InChIKey of 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate?

The InChIKey is WXLBVAPRRVKQPZ-ZSHWNTRESA-J. The full InChI is InChI=1S/C76H64Br4N10O19S8/c77-59-33-51(71(93)69(79)73(59)95)39-81-87-65(91)41-89(57-27-21-43-7-1-3-9-49(43)31-57)75(112)85-55-25-19-47(63(37-55)116(103,104)105)15-13-45-17-23-53(35-61(45)114(97,98)99)83-67(110)11-5-29-109-30-6-12-68(111)84-54-24-18-46(62(36-54)115(100,101)102)14-16-48-20-26-56(38-64(48)117(106,107)108)86-76(113)90(58-28-22-44-8-2-4-10-50(44)32-58)42-66(92)88-82-40-52-34-60(78)74(96)70(80)72(52)94/h1-4,7-10,13-28,31-40,93-96H,5-6,11-12,29-30,41-42H2,(H,83,110)(H,84,111)(H,85,112)(H,86,113)(H,87,91)(H,88,92)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)/p-4/b15-13+,16-14+,81-39-,82-40-.

What are the key properties of 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate?

2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate has a molecular weight of 1993.52 g/mol, XLogP of 14.29, 30 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-5-[4-[4-[4-[(E)-2-[4-[[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylcarbamothioyl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-4-sulfanylidenebutoxy]butanethioylamino]benzenesulfonate is sourced from PubChem (CID 91417245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).