2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid

C80H69N19O20S3 — CID 164985033

IUPAC2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid
SMILESCC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccccc1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccccn1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nc(C)cs1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nc2ccccc2s1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nccs1
InChIInChI=1S/C18H14N4O4S.C17H15N3O4.C16H14N4O4.C15H14N4O4S.C14H12N4O4S/c1-10(23)15(22-21-12-7-3-2-6-11(12)17(25)26)16(24)20-18-19-13-8-4-5-9-14(13)27-18;1-11(21)15(16(22)18-12-7-3-2-4-8-12)20-19-14-10-6-5-9-13(14)17(23)24;1-10(21)14(15(22)18-13-8-4-5-9-17-13)20-19-12-7-3-2-6-11(12)16(23)24;1-8-7-24-15(16-8)17-13(21)12(9(2)20)19-18-11-6-4-3-5-10(11)14(22)23;1-8(19)11(12(20)16-14-15-6-7-23-14)18-17-10-5-3-2-4-9(10)13(21)22/h2-9,23H,1H3,(H,25,26)(H,19,20,24);2-10,21H,1H3,(H,18,22)(H,23,24);2-9,21H,1H3,(H,23,24)(H,17,18,22);3-7,20H,1-2H3,(H,22,23)(H,16,17,21);2-7,19H,1H3,(H,21,22)(H,15,16,20)/b15-10?,22-21+;15-11?,20-19+;14-10?,20-19+;12-9?,19-18+;11-8?,18-17+
InChIKeyXSAZPUBGRIZCPN-VSEOLKRUSA-N
MW1712.75 g/mol
LogP18.71
Rot. Bonds25

About 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid

2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid (PubChem CID 164985033) has the molecular formula C80H69N19O20S3 and a molecular weight of 1712.75 g/mol. Its IUPAC name is 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid
PubChem CID164985033
Molecular FormulaC80H69N19O20S3
Molecular Weight1712.75 g/mol
Exact Mass1711.41
IUPAC Name2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid
SMILESCC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccccc1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccccn1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nc(C)cs1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nc2ccccc2s1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nccs1
InChIInChI=1S/C18H14N4O4S.C17H15N3O4.C16H14N4O4.C15H14N4O4S.C14H12N4O4S/c1-10(23)15(22-21-12-7-3-2-6-11(12)17(25)26)16(24)20-18-19-13-8-4-5-9-14(13)27-18;1-11(21)15(16(22)18-12-7-3-2-4-8-12)20-19-14-10-6-5-9-13(14)17(23)24;1-10(21)14(15(22)18-13-8-4-5-9-17-13)20-19-12-7-3-2-6-11(12)16(23)24;1-8-7-24-15(16-8)17-13(21)12(9(2)20)19-18-11-6-4-3-5-10(11)14(22)23;1-8(19)11(12(20)16-14-15-6-7-23-14)18-17-10-5-3-2-4-9(10)13(21)22/h2-9,23H,1H3,(H,25,26)(H,19,20,24);2-10,21H,1H3,(H,18,22)(H,23,24);2-9,21H,1H3,(H,23,24)(H,17,18,22);3-7,20H,1-2H3,(H,22,23)(H,16,17,21);2-7,19H,1H3,(H,21,22)(H,15,16,20)/b15-10?,22-21+;15-11?,20-19+;14-10?,20-19+;12-9?,19-18+;11-8?,18-17+
InChIKeyXSAZPUBGRIZCPN-VSEOLKRUSA-N
XLogP18.71
TPSA608.31 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.75
LogP ≤ 518.71
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentylpyridin-4-amine;N-(2-pyrrolidin-1-yl-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid
CID 157510322
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid
CID 159588057

Frequently Asked Questions

What is the IUPAC name of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid (CID 164985033) is 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid is CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccccc1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1ccccn1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nc(C)cs1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nc2ccccc2s1.CC(O)=C(/N=N/c1ccccc1C(=O)O)C(=O)Nc1nccs1.
What is the InChIKey of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid?
The InChIKey is XSAZPUBGRIZCPN-VSEOLKRUSA-N. The full InChI is InChI=1S/C18H14N4O4S.C17H15N3O4.C16H14N4O4.C15H14N4O4S.C14H12N4O4S/c1-10(23)15(22-21-12-7-3-2-6-11(12)17(25)26)16(24)20-18-19-13-8-4-5-9-14(13)27-18;1-11(21)15(16(22)18-12-7-3-2-4-8-12)20-19-14-10-6-5-9-13(14)17(23)24;1-10(21)14(15(22)18-13-8-4-5-9-17-13)20-19-12-7-3-2-6-11(12)16(23)24;1-8-7-24-15(16-8)17-13(21)12(9(2)20)19-18-11-6-4-3-5-10(11)14(22)23;1-8(19)11(12(20)16-14-15-6-7-23-14)18-17-10-5-3-2-4-9(10)13(21)22/h2-9,23H,1H3,(H,25,26)(H,19,20,24);2-10,21H,1H3,(H,18,22)(H,23,24);2-9,21H,1H3,(H,23,24)(H,17,18,22);3-7,20H,1-2H3,(H,22,23)(H,16,17,21);2-7,19H,1H3,(H,21,22)(H,15,16,20)/b15-10?,22-21+;15-11?,20-19+;14-10?,20-19+;12-9?,19-18+;11-8?,18-17+.
What are the key properties of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid?
2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid has a molecular weight of 1712.75 g/mol, XLogP of 18.71, 25 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 164985033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).