2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid

C19H20N4O6S — CID 164773420

IUPAC2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid
SMILESCCOC(=O)c1sc(NC(=O)C(/N=N/c2cc(C)ccc2C(=O)O)=C(/C)O)nc1C
InChIInChI=1S/C19H20N4O6S/c1-5-29-18(28)15-10(3)20-19(30-15)21-16(25)14(11(4)24)23-22-13-8-9(2)6-7-12(13)17(26)27/h6-8,24H,5H2,1-4H3,(H,26,27)(H,20,21,25)/b14-11+,23-22+
InChIKeyBQDBXWRJLMHRNF-LFKYRFGDSA-N
MW432.46 g/mol
LogP4.15
Rot. Bonds7

About 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid

2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid (PubChem CID 164773420) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid
PubChem CID164773420
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid
SMILESCCOC(=O)c1sc(NC(=O)C(/N=N/c2cc(C)ccc2C(=O)O)=C(/C)O)nc1C
InChIInChI=1S/C19H20N4O6S/c1-5-29-18(28)15-10(3)20-19(30-15)21-16(25)14(11(4)24)23-22-13-8-9(2)6-7-12(13)17(26)27/h6-8,24H,5H2,1-4H3,(H,26,27)(H,20,21,25)/b14-11+,23-22+
InChIKeyBQDBXWRJLMHRNF-LFKYRFGDSA-N
XLogP4.15
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-fluorobenzoic acid
CID 164773440
ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135499021
2-[[1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;3-[[1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;4-[[1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylbenzoic acid;2-[[1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid;2-[[1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-5-methylbenzoic acid;ethyl 2-[[3-hydroxy-2-[[2-(hydroxymethyl)phenyl]diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[[3-hydroxy-2-[(2-hydroxyphenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[[3-hydroxy-2-[(2-methoxycarbonylphenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 164951623
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 171131857
diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135461351
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 27674714
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid?
The IUPAC name of 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid (CID 164773420) is 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid is CCOC(=O)c1sc(NC(=O)C(/N=N/c2cc(C)ccc2C(=O)O)=C(/C)O)nc1C.
What is the InChIKey of 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid?
The InChIKey is BQDBXWRJLMHRNF-LFKYRFGDSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-5-29-18(28)15-10(3)20-19(30-15)21-16(25)14(11(4)24)23-22-13-8-9(2)6-7-12(13)17(26)27/h6-8,24H,5H2,1-4H3,(H,26,27)(H,20,21,25)/b14-11+,23-22+.
What are the key properties of 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid?
2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid has a molecular weight of 432.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-methylbenzoic acid is sourced from PubChem (CID 164773420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).