4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

C46H40N10O10S4 — CID 89367551

IUPAC4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
SMILESCCCCc1nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c(/N=N/c2c(C)cc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C(=O)O)cc3C)nc2Nc2c(C)cc(C(=O)O)cc2C)c1C#N
InChIInChI=1S/C46H40N10O10S4/c1-7-8-9-32-31(21-47)42(56(54-32)46-49-34-13-11-30(70(64,65)66)20-36(34)68-46)53-52-39-24(4)18-37(50-41(39)51-38-22(2)14-27(43(57)58)15-23(38)3)55(40-25(5)16-28(44(59)60)17-26(40)6)45-48-33-12-10-29(69(61,62)63)19-35(33)67-45/h10-20H,7-9H2,1-6H3,(H,50,51)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)/b53-52+
InChIKeyHDUOCNXDPAJHAN-KNPAHQFXSA-N
MW1021.15 g/mol
LogP10.76
Rot. Bonds15

About 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid

4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 89367551) has the molecular formula C46H40N10O10S4 and a molecular weight of 1021.15 g/mol. Its IUPAC name is 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
PubChem CID89367551
Molecular FormulaC46H40N10O10S4
Molecular Weight1021.15 g/mol
Exact Mass1020.18
IUPAC Name4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid
SMILESCCCCc1nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c(/N=N/c2c(C)cc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C(=O)O)cc3C)nc2Nc2c(C)cc(C(=O)O)cc2C)c1C#N
InChIInChI=1S/C46H40N10O10S4/c1-7-8-9-32-31(21-47)42(56(54-32)46-49-34-13-11-30(70(64,65)66)20-36(34)68-46)53-52-39-24(4)18-37(50-41(39)51-38-22(2)14-27(43(57)58)15-23(38)3)55(40-25(5)16-28(44(59)60)17-26(40)6)45-48-33-12-10-29(69(61,62)63)19-35(33)67-45/h10-20H,7-9H2,1-6H3,(H,50,51)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)/b53-52+
InChIKeyHDUOCNXDPAJHAN-KNPAHQFXSA-N
XLogP10.76
TPSA303.61 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.15
LogP ≤ 510.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic 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 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid (CID 89367551) is 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is CCCCc1nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c(/N=N/c2c(C)cc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C(=O)O)cc3C)nc2Nc2c(C)cc(C(=O)O)cc2C)c1C#N.
What is the InChIKey of 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is HDUOCNXDPAJHAN-KNPAHQFXSA-N. The full InChI is InChI=1S/C46H40N10O10S4/c1-7-8-9-32-31(21-47)42(56(54-32)46-49-34-13-11-30(70(64,65)66)20-36(34)68-46)53-52-39-24(4)18-37(50-41(39)51-38-22(2)14-27(43(57)58)15-23(38)3)55(40-25(5)16-28(44(59)60)17-26(40)6)45-48-33-12-10-29(69(61,62)63)19-35(33)67-45/h10-20H,7-9H2,1-6H3,(H,50,51)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)/b53-52+.
What are the key properties of 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid?
4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 1021.15 g/mol, XLogP of 10.76, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-butyl-4-cyano-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-5-yl]diazenyl]-6-(4-carboxy-2,6-dimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-2-pyridinyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 89367551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).