2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid

C47H40N10O4S2 — CID 89021752

IUPAC2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESC=C(C)c1nn(-c2nc3ccc(C(=O)O)cc3s2)c(/N=N/c2c(C)cc(N(c3nc4ccc(C(=O)O)cc4s3)c3c(C)cc(C)cc3C)nc2Nc2c(C)cc(C)cc2C)c1C#N
InChIInChI=1S/C47H40N10O4S2/c1-22(2)38-32(21-48)43(57(55-38)47-50-34-13-11-31(45(60)61)20-36(34)63-47)54-53-40-27(7)18-37(51-42(40)52-39-25(5)14-23(3)15-26(39)6)56(41-28(8)16-24(4)17-29(41)9)46-49-33-12-10-30(44(58)59)19-35(33)62-46/h10-20H,1H2,2-9H3,(H,51,52)(H,58,59)(H,60,61)/b54-53+
InChIKeyMUHYGNAPQQCZSI-DBFBYELTSA-N
MW873.04 g/mol
LogP12.58
Rot. Bonds11

About 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 89021752) has the molecular formula C47H40N10O4S2 and a molecular weight of 873.04 g/mol. Its IUPAC name is 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID89021752
Molecular FormulaC47H40N10O4S2
Molecular Weight873.04 g/mol
Exact Mass872.27
IUPAC Name2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESC=C(C)c1nn(-c2nc3ccc(C(=O)O)cc3s2)c(/N=N/c2c(C)cc(N(c3nc4ccc(C(=O)O)cc4s3)c3c(C)cc(C)cc3C)nc2Nc2c(C)cc(C)cc2C)c1C#N
InChIInChI=1S/C47H40N10O4S2/c1-22(2)38-32(21-48)43(57(55-38)47-50-34-13-11-31(45(60)61)20-36(34)63-47)54-53-40-27(7)18-37(51-42(40)52-39-25(5)14-23(3)15-26(39)6)56(41-28(8)16-24(4)17-29(41)9)46-49-33-12-10-30(44(58)59)19-35(33)62-46/h10-20H,1H2,2-9H3,(H,51,52)(H,58,59)(H,60,61)/b54-53+
InChIKeyMUHYGNAPQQCZSI-DBFBYELTSA-N
XLogP12.58
TPSA194.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.04
LogP ≤ 512.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 89021752) is 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is C=C(C)c1nn(-c2nc3ccc(C(=O)O)cc3s2)c(/N=N/c2c(C)cc(N(c3nc4ccc(C(=O)O)cc4s3)c3c(C)cc(C)cc3C)nc2Nc2c(C)cc(C)cc2C)c1C#N.
What is the InChIKey of 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is MUHYGNAPQQCZSI-DBFBYELTSA-N. The full InChI is InChI=1S/C47H40N10O4S2/c1-22(2)38-32(21-48)43(57(55-38)47-50-34-13-11-31(45(60)61)20-36(34)63-47)54-53-40-27(7)18-37(51-42(40)52-39-25(5)14-23(3)15-26(39)6)56(41-28(8)16-24(4)17-29(41)9)46-49-33-12-10-30(44(58)59)19-35(33)62-46/h10-20H,1H2,2-9H3,(H,51,52)(H,58,59)(H,60,61)/b54-53+.
What are the key properties of 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 873.04 g/mol, XLogP of 12.58, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-(N-(6-carboxy-1,3-benzothiazol-2-yl)-2,4,6-trimethylanilino)-4-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-4-cyano-3-prop-1-en-2-ylpyrazol-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 89021752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).