(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

C20H17N7O5S — CID 140611607

IUPAC(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
SMILES[N-]=[N+]=NCCOc1ccc(-c2csc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1
InChIInChI=1S/C20H17N7O5S/c21-26-22-9-10-32-15-7-5-13(6-8-15)17-12-33-20(23-17)25-24-16(19(28)29)11-14-3-1-2-4-18(14)27(30)31/h1-8,12H,9-11H2,(H,23,25)(H,28,29)/b24-16-
InChIKeyDJKNJIVFRKPPMZ-JLPGSUDCSA-N
MW467.47 g/mol
LogP4.50
Rot. Bonds11

About (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid (PubChem CID 140611607) has the molecular formula C20H17N7O5S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
PubChem CID140611607
Molecular FormulaC20H17N7O5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
SMILES[N-]=[N+]=NCCOc1ccc(-c2csc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1
InChIInChI=1S/C20H17N7O5S/c21-26-22-9-10-32-15-7-5-13(6-8-15)17-12-33-20(23-17)25-24-16(19(28)29)11-14-3-1-2-4-18(14)27(30)31/h1-8,12H,9-11H2,(H,23,25)(H,28,29)/b24-16-
InChIKeyDJKNJIVFRKPPMZ-JLPGSUDCSA-N
XLogP4.50
TPSA175.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid
CID 162137447
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2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
CID 123542526
(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706434
(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 86689945
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5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
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(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid
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(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
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CID 26012780

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid (CID 140611607) is (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid is [N-]=[N+]=NCCOc1ccc(-c2csc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1.
What is the InChIKey of (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
The InChIKey is DJKNJIVFRKPPMZ-JLPGSUDCSA-N. The full InChI is InChI=1S/C20H17N7O5S/c21-26-22-9-10-32-15-7-5-13(6-8-15)17-12-33-20(23-17)25-24-16(19(28)29)11-14-3-1-2-4-18(14)27(30)31/h1-8,12H,9-11H2,(H,23,25)(H,28,29)/b24-16-.
What are the key properties of (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 467.47 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 140611607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).