2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid

C48H60N10O12S6 — CID 140511290

IUPAC2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid
SMILESCCC1CCC(S(=O)(=O)O)C(CC)C1Nc1nc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)C2C(CC)CCC(S(=O)(=O)O)C2CC)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOOO)cc2s1
InChIInChI=1S/C48H60N10O12S6/c1-9-26-13-19-37(75(63,64)65)30(11-3)41(26)53-44-40(54-55-45-32(24-49)43(48(6,7)8)56-58(45)47-51-33-17-15-28(73-70-69-59)22-35(33)72-47)25(5)21-39(52-44)57(42-27(10-2)14-20-38(31(42)12-4)76(66,67)68)46-50-34-18-16-29(74(60,61)62)23-36(34)71-46/h15-18,21-23,26-27,30-31,37-38,41-42,59H,9-14,19-20H2,1-8H3,(H,52,53)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b55-54+
InChIKeyFNQMQCJORZETSD-SBZZGWGOSA-N
MW1161.47 g/mol
LogP11.55
Rot. Bonds18

About 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid

2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 140511290) has the molecular formula C48H60N10O12S6 and a molecular weight of 1161.47 g/mol. Its IUPAC name is 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid
PubChem CID140511290
Molecular FormulaC48H60N10O12S6
Molecular Weight1161.47 g/mol
Exact Mass1160.27
IUPAC Name2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid
SMILESCCC1CCC(S(=O)(=O)O)C(CC)C1Nc1nc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)C2C(CC)CCC(S(=O)(=O)O)C2CC)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOOO)cc2s1
InChIInChI=1S/C48H60N10O12S6/c1-9-26-13-19-37(75(63,64)65)30(11-3)41(26)53-44-40(54-55-45-32(24-49)43(48(6,7)8)56-58(45)47-51-33-17-15-28(73-70-69-59)22-35(33)72-47)25(5)21-39(52-44)57(42-27(10-2)14-20-38(31(42)12-4)76(66,67)68)46-50-34-18-16-29(74(60,61)62)23-36(34)71-46/h15-18,21-23,26-27,30-31,37-38,41-42,59H,9-14,19-20H2,1-8H3,(H,52,53)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b55-54+
InChIKeyFNQMQCJORZETSD-SBZZGWGOSA-N
XLogP11.55
TPSA322.07 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.47
LogP ≤ 511.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid (CID 140511290) is 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid is CCC1CCC(S(=O)(=O)O)C(CC)C1Nc1nc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)C2C(CC)CCC(S(=O)(=O)O)C2CC)cc(C)c1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1nc2ccc(SOOO)cc2s1.
What is the InChIKey of 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is FNQMQCJORZETSD-SBZZGWGOSA-N. The full InChI is InChI=1S/C48H60N10O12S6/c1-9-26-13-19-37(75(63,64)65)30(11-3)41(26)53-44-40(54-55-45-32(24-49)43(48(6,7)8)56-58(45)47-51-33-17-15-28(73-70-69-59)22-35(33)72-47)25(5)21-39(52-44)57(42-27(10-2)14-20-38(31(42)12-4)76(66,67)68)46-50-34-18-16-29(74(60,61)62)23-36(34)71-46/h15-18,21-23,26-27,30-31,37-38,41-42,59H,9-14,19-20H2,1-8H3,(H,52,53)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b55-54+.
What are the key properties of 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid?
2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1161.47 g/mol, XLogP of 11.55, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-tert-butyl-4-cyano-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-6-[(2,6-diethyl-3-sulfocyclohexyl)amino]-4-methyl-2-pyridinyl]-(2,6-diethyl-3-sulfocyclohexyl)amino]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 140511290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).