5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid

C54H49N11O12S5 — CID 59751526

IUPAC5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid
SMILESCc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)O)c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOONc3cc(C(=O)O)cc(C(=O)O)c3)cc2s1
InChIInChI=1S/C54H49N11O12S5/c1-25-17-28(4)45(81(70,71)72)30(6)42(25)59-48-43(26(2)19-41(58-48)64(52-56-37-13-11-12-14-39(37)78-52)44-27(3)18-29(5)46(31(44)7)82(73,74)75)60-61-49-36(24-55)47(54(8,9)10)62-65(49)53-57-38-16-15-35(23-40(38)79-53)80-77-76-63-34-21-32(50(66)67)20-33(22-34)51(68)69/h11-23,63H,1-10H3,(H,58,59)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75)/b61-60+
InChIKeyPCVTZKWLQTWTDQ-OGAWRBAASA-N
MW1204.39 g/mol
LogP13.32
Rot. Bonds17

About 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid

5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid (PubChem CID 59751526) has the molecular formula C54H49N11O12S5 and a molecular weight of 1204.39 g/mol. Its IUPAC name is 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid
PubChem CID59751526
Molecular FormulaC54H49N11O12S5
Molecular Weight1204.39 g/mol
Exact Mass1203.22
IUPAC Name5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid
SMILESCc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)O)c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOONc3cc(C(=O)O)cc(C(=O)O)c3)cc2s1
InChIInChI=1S/C54H49N11O12S5/c1-25-17-28(4)45(81(70,71)72)30(6)42(25)59-48-43(26(2)19-41(58-48)64(52-56-37-13-11-12-14-39(37)78-52)44-27(3)18-29(5)46(31(44)7)82(73,74)75)60-61-49-36(24-55)47(54(8,9)10)62-65(49)53-57-38-16-15-35(23-40(38)79-53)80-77-76-63-34-21-32(50(66)67)20-33(22-34)51(68)69/h11-23,63H,1-10H3,(H,58,59)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75)/b61-60+
InChIKeyPCVTZKWLQTWTDQ-OGAWRBAASA-N
XLogP13.32
TPSA334.10 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001204.39
LogP ≤ 513.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid (CID 59751526) is 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid is Cc1cc(N(c2nc3ccccc3s2)c2c(C)cc(C)c(S(=O)(=O)O)c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOONc3cc(C(=O)O)cc(C(=O)O)c3)cc2s1.
What is the InChIKey of 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid?
The InChIKey is PCVTZKWLQTWTDQ-OGAWRBAASA-N. The full InChI is InChI=1S/C54H49N11O12S5/c1-25-17-28(4)45(81(70,71)72)30(6)42(25)59-48-43(26(2)19-41(58-48)64(52-56-37-13-11-12-14-39(37)78-52)44-27(3)18-29(5)46(31(44)7)82(73,74)75)60-61-49-36(24-55)47(54(8,9)10)62-65(49)53-57-38-16-15-35(23-40(38)79-53)80-77-76-63-34-21-32(50(66)67)20-33(22-34)51(68)69/h11-23,63H,1-10H3,(H,58,59)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75)/b61-60+.
What are the key properties of 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid?
5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid has a molecular weight of 1204.39 g/mol, XLogP of 13.32, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[5-[[6-[N-(1,3-benzothiazol-2-yl)-2,4,6-trimethyl-3-sulfoanilino]-4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-3-pyridinyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfanylperoxyamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59751526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).