(2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid

C20H16IN7O2S — CID 88568646

IUPAC(2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid
SMILESCc1cc(-c2csc(N/N=C(\Cn3cc(-c4ccccn4)nn3)C(=O)O)n2)ccc1I
InChIInChI=1S/C20H16IN7O2S/c1-12-8-13(5-6-14(12)21)18-11-31-20(23-18)26-24-17(19(29)30)10-28-9-16(25-27-28)15-4-2-3-7-22-15/h2-9,11H,10H2,1H3,(H,23,26)(H,29,30)/b24-17+
InChIKeyMWORWWIHYVQGNL-JJIBRWJFSA-N
MW545.37 g/mol
LogP3.93
Rot. Bonds7

About (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid

(2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid (PubChem CID 88568646) has the molecular formula C20H16IN7O2S and a molecular weight of 545.37 g/mol. Its IUPAC name is (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid
PubChem CID88568646
Molecular FormulaC20H16IN7O2S
Molecular Weight545.37 g/mol
Exact Mass545.01
IUPAC Name(2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid
SMILESCc1cc(-c2csc(N/N=C(\Cn3cc(-c4ccccn4)nn3)C(=O)O)n2)ccc1I
InChIInChI=1S/C20H16IN7O2S/c1-12-8-13(5-6-14(12)21)18-11-31-20(23-18)26-24-17(19(29)30)10-28-9-16(25-27-28)15-4-2-3-7-22-15/h2-9,11H,10H2,1H3,(H,23,26)(H,29,30)/b24-17+
InChIKeyMWORWWIHYVQGNL-JJIBRWJFSA-N
XLogP3.93
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
ethyl (2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoate
CID 13157648
(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid
CID 90334712
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-pyridin-2-ylsulfanylacetamide
CID 19727876
N-(5-iodo-4-methyl-2-pyridinyl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 86076382
2-(2,4-dimethylphenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 24982533
(2Z)-3-(4-chlorophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706350
N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 4011297
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 38846610
(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 86689945
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 16619036
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 75467949

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid?
The IUPAC name of (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid (CID 88568646) is (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid.
What is the SMILES notation for (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid?
The canonical SMILES for (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid is Cc1cc(-c2csc(N/N=C(\Cn3cc(-c4ccccn4)nn3)C(=O)O)n2)ccc1I.
What is the InChIKey of (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid?
The InChIKey is MWORWWIHYVQGNL-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H16IN7O2S/c1-12-8-13(5-6-14(12)21)18-11-31-20(23-18)26-24-17(19(29)30)10-28-9-16(25-27-28)15-4-2-3-7-22-15/h2-9,11H,10H2,1H3,(H,23,26)(H,29,30)/b24-17+.
What are the key properties of (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid?
(2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid has a molecular weight of 545.37 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-iodo-3-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(4-pyridin-2-yltriazol-1-yl)propanoic acid is sourced from PubChem (CID 88568646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).