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

C20H14N4O5S — CID 56689411

IUPAC(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C20H14N4O5S/c25-19(26)14(9-12-5-1-3-7-16(12)24(27)28)22-23-20-21-15(11-30-20)18-10-13-6-2-4-8-17(13)29-18/h1-8,10-11H,9H2,(H,21,23)(H,25,26)/b22-14-
InChIKeyDZZFKLHPLMXRBH-HMAPJEAMSA-N
MW422.42 g/mol
LogP4.56
Rot. Bonds7

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

(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid (PubChem CID 56689411) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
PubChem CID56689411
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC Name(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C20H14N4O5S/c25-19(26)14(9-12-5-1-3-7-16(12)24(27)28)22-23-20-21-15(11-30-20)18-10-13-6-2-4-8-17(13)29-18/h1-8,10-11H,9H2,(H,21,23)(H,25,26)/b22-14-
InChIKeyDZZFKLHPLMXRBH-HMAPJEAMSA-N
XLogP4.56
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
CID 140611607
(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706434
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
(2Z)-2-[(7,8-dichloro-4H-chromeno[4,3-d][1,3]thiazol-2-yl)hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
CID 87278522
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 8702470
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-benzoylbenzamide
CID 2322213
(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 118730708
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 25319225

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid (CID 56689411) is (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid is O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
The InChIKey is DZZFKLHPLMXRBH-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H14N4O5S/c25-19(26)14(9-12-5-1-3-7-16(12)24(27)28)22-23-20-21-15(11-30-20)18-10-13-6-2-4-8-17(13)29-18/h1-8,10-11H,9H2,(H,21,23)(H,25,26)/b22-14-.
What are the key properties of (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid?
(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 422.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 56689411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).