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

C18H17FN4O6S — CID 164773440

IUPAC2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-fluorobenzoic acid
SMILESCCOC(=O)c1sc(NC(=O)C(/N=N/c2cc(F)ccc2C(=O)O)=C(/C)O)nc1C
InChIInChI=1S/C18H17FN4O6S/c1-4-29-17(28)14-8(2)20-18(30-14)21-15(25)13(9(3)24)23-22-12-7-10(19)5-6-11(12)16(26)27/h5-7,24H,4H2,1-3H3,(H,26,27)(H,20,21,25)/b13-9+,23-22+
InChIKeyXYWNFCHMKVLMIX-QQZHPOJYSA-N
MW436.42 g/mol
LogP3.98
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-fluorobenzoic acid

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 (PubChem CID 164773440) has the molecular formula C18H17FN4O6S and a molecular weight of 436.42 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-fluorobenzoic 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-fluorobenzoic acid
PubChem CID164773440
Molecular FormulaC18H17FN4O6S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Name2-[[(E)-1-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-fluorobenzoic acid
SMILESCCOC(=O)c1sc(NC(=O)C(/N=N/c2cc(F)ccc2C(=O)O)=C(/C)O)nc1C
InChIInChI=1S/C18H17FN4O6S/c1-4-29-17(28)14-8(2)20-18(30-14)21-15(25)13(9(3)24)23-22-12-7-10(19)5-6-11(12)16(26)27/h5-7,24H,4H2,1-3H3,(H,26,27)(H,20,21,25)/b13-9+,23-22+
InChIKeyXYWNFCHMKVLMIX-QQZHPOJYSA-N
XLogP3.98
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.98
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylbenzoic acid
CID 164773420
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 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73354002
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2,4-difluorobenzamide
CID 17391508
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
ethyl 2-[[3,3-bis(4-fluorophenyl)-2,2-dimethylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59232871

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-fluorobenzoic 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-fluorobenzoic acid (CID 164773440) is 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.
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-fluorobenzoic 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-fluorobenzoic acid is CCOC(=O)c1sc(NC(=O)C(/N=N/c2cc(F)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-fluorobenzoic acid?
The InChIKey is XYWNFCHMKVLMIX-QQZHPOJYSA-N. The full InChI is InChI=1S/C18H17FN4O6S/c1-4-29-17(28)14-8(2)20-18(30-14)21-15(25)13(9(3)24)23-22-12-7-10(19)5-6-11(12)16(26)27/h5-7,24H,4H2,1-3H3,(H,26,27)(H,20,21,25)/b13-9+,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-fluorobenzoic acid?
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 has a molecular weight of 436.42 g/mol, XLogP of 3.98, 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-fluorobenzoic acid is sourced from PubChem (CID 164773440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).