sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate

C19H14N3NaO6S2 — CID 171669473

IUPACsodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)/C(=C\c1cccs1)NC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C19H15N3O6S2.Na/c23-18(13-5-2-1-3-6-13)21-16(11-15-7-4-10-29-15)19(24)22-20-12-14-8-9-17(28-14)30(25,26)27;/h1-12H,(H,21,23)(H,22,24)(H,25,26,27);/q;+1/p-1/b16-11+,20-12+;
InChIKeyLULYGUWAVMKLGS-ZUWSYNNFSA-M
MW467.46 g/mol
LogP-0.83
Rot. Bonds7

About sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate

sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 171669473) has the molecular formula C19H14N3NaO6S2 and a molecular weight of 467.46 g/mol. Its IUPAC name is sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID171669473
Molecular FormulaC19H14N3NaO6S2
Molecular Weight467.46 g/mol
Exact Mass467.02
IUPAC Namesodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)/C(=C\c1cccs1)NC(=O)c1ccccc1.[Na+]
InChIInChI=1S/C19H15N3O6S2.Na/c23-18(13-5-2-1-3-6-13)21-16(11-15-7-4-10-29-15)19(24)22-20-12-14-8-9-17(28-14)30(25,26)27;/h1-12H,(H,21,23)(H,22,24)(H,25,26,27);/q;+1/p-1/b16-11+,20-12+;
InChIKeyLULYGUWAVMKLGS-ZUWSYNNFSA-M
XLogP-0.83
TPSA140.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate 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

N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
sodium 5-[(benzoylhydrazinylidene)methyl]furan-2-sulfonate
CID 171151438
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
N-[3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816807
N-[(E)-3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 124865303
N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556
N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6385489
N-[3-[(2E)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135614691
N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135547271
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136720673

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate (CID 171669473) is sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate is O=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)/C(=C\c1cccs1)NC(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is LULYGUWAVMKLGS-ZUWSYNNFSA-M. The full InChI is InChI=1S/C19H15N3O6S2.Na/c23-18(13-5-2-1-3-6-13)21-16(11-15-7-4-10-29-15)19(24)22-20-12-14-8-9-17(28-14)30(25,26)27;/h1-12H,(H,21,23)(H,22,24)(H,25,26,27);/q;+1/p-1/b16-11+,20-12+;.
What are the key properties of sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate?
sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 467.46 g/mol, XLogP of -0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 171669473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).