2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid

C44H38N10O8S4 — CID 21052255

IUPAC2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(CC(=O)O)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C44H38N10O8S4/c1-21-12-23(3)38(24(4)13-21)49-41-39(50-51-42-30(20-45)33(19-37(55)56)52-54(42)44-47-32-11-9-29(66(60,61)62)18-35(32)64-44)25(5)16-36(48-41)53(40-26(6)14-22(2)15-27(40)7)43-46-31-10-8-28(65(57,58)59)17-34(31)63-43/h8-18H,19H2,1-7H3,(H,48,49)(H,55,56)(H,57,58,59)(H,60,61,62)/b51-50+
InChIKeyTZGFULGXPDVHSK-VPWQGRENSA-N
MW963.12 g/mol
LogP10.27
Rot. Bonds12

About 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid

2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid (PubChem CID 21052255) has the molecular formula C44H38N10O8S4 and a molecular weight of 963.12 g/mol. Its IUPAC name is 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid
PubChem CID21052255
Molecular FormulaC44H38N10O8S4
Molecular Weight963.12 g/mol
Exact Mass962.18
IUPAC Name2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid
SMILESCc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(CC(=O)O)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1
InChIInChI=1S/C44H38N10O8S4/c1-21-12-23(3)38(24(4)13-21)49-41-39(50-51-42-30(20-45)33(19-37(55)56)52-54(42)44-47-32-11-9-29(66(60,61)62)18-35(32)64-44)25(5)16-36(48-41)53(40-26(6)14-22(2)15-27(40)7)43-46-31-10-8-28(65(57,58)59)17-34(31)63-43/h8-18H,19H2,1-7H3,(H,48,49)(H,55,56)(H,57,58,59)(H,60,61,62)/b51-50+
InChIKeyTZGFULGXPDVHSK-VPWQGRENSA-N
XLogP10.27
TPSA266.31 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid (CID 21052255) is 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid is Cc1cc(C)c(Nc2nc(N(c3nc4ccc(S(=O)(=O)O)cc4s3)c3c(C)cc(C)cc3C)cc(C)c2/N=N/c2c(C#N)c(CC(=O)O)nn2-c2nc3ccc(S(=O)(=O)O)cc3s2)c(C)c1.
What is the InChIKey of 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid?
The InChIKey is TZGFULGXPDVHSK-VPWQGRENSA-N. The full InChI is InChI=1S/C44H38N10O8S4/c1-21-12-23(3)38(24(4)13-21)49-41-39(50-51-42-30(20-45)33(19-37(55)56)52-54(42)44-47-32-11-9-29(66(60,61)62)18-35(32)64-44)25(5)16-36(48-41)53(40-26(6)14-22(2)15-27(40)7)43-46-31-10-8-28(65(57,58)59)17-34(31)63-43/h8-18H,19H2,1-7H3,(H,48,49)(H,55,56)(H,57,58,59)(H,60,61,62)/b51-50+.
What are the key properties of 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid?
2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid has a molecular weight of 963.12 g/mol, XLogP of 10.27, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]-1-(6-sulfo-1,3-benzothiazol-2-yl)pyrazol-3-yl]acetic acid is sourced from PubChem (CID 21052255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).