2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

C46H44N10O12S6 — CID 20826303

IUPAC2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)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(S(=O)(=O)O)cc2s1
InChIInChI=1S/C46H44N10O12S6/c1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44/h11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b53-52+
InChIKeyKFUONGAHUSKERB-KNPAHQFXSA-N
MW1121.32 g/mol
LogP10.43
Rot. Bonds12

About 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 20826303) has the molecular formula C46H44N10O12S6 and a molecular weight of 1121.32 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
PubChem CID20826303
Molecular FormulaC46H44N10O12S6
Molecular Weight1121.32 g/mol
Exact Mass1120.15
IUPAC Name2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
SMILESCc1cc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)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(S(=O)(=O)O)cc2s1
InChIInChI=1S/C46H44N10O12S6/c1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44/h11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b53-52+
InChIKeyKFUONGAHUSKERB-KNPAHQFXSA-N
XLogP10.43
TPSA337.75 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.32
LogP ≤ 510.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (CID 20826303) is 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is Cc1cc(N(c2nc3ccc(S(=O)(=O)O)cc3s2)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(S(=O)(=O)O)cc2s1.
What is the InChIKey of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is KFUONGAHUSKERB-KNPAHQFXSA-N. The full InChI is InChI=1S/C46H44N10O12S6/c1-21-15-24(4)39(73(63,64)65)26(6)36(21)51-42-37(52-53-43-30(20-47)41(46(8,9)10)54-56(43)45-49-32-14-12-29(72(60,61)62)19-34(32)70-45)22(2)17-35(50-42)55(38-23(3)16-25(5)40(27(38)7)74(66,67)68)44-48-31-13-11-28(71(57,58)59)18-33(31)69-44/h11-19H,1-10H3,(H,50,51)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b53-52+.
What are the key properties of 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?
2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1121.32 g/mol, XLogP of 10.43, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethyl-3-sulfoanilino)-6-(2,4,6-trimethyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 20826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).