3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid

C19H16N2O4S2 — CID 87904856

IUPAC3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
SMILESO=C(Cc1ccccc1)N/N=C/c1ccccc1-c1ccsc1S(=O)(=O)O
InChIInChI=1S/C19H16N2O4S2/c22-18(12-14-6-2-1-3-7-14)21-20-13-15-8-4-5-9-16(15)17-10-11-26-19(17)27(23,24)25/h1-11,13H,12H2,(H,21,22)(H,23,24,25)/b20-13+
InChIKeyYLOLNIGDUHKFDC-DEDYPNTBSA-N
MW400.48 g/mol
LogP3.35
Rot. Bonds6

About 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid

3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid (PubChem CID 87904856) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
PubChem CID87904856
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid
SMILESO=C(Cc1ccccc1)N/N=C/c1ccccc1-c1ccsc1S(=O)(=O)O
InChIInChI=1S/C19H16N2O4S2/c22-18(12-14-6-2-1-3-7-14)21-20-13-15-8-4-5-9-16(15)17-10-11-26-19(17)27(23,24)25/h1-11,13H,12H2,(H,21,22)(H,23,24,25)/b20-13+
InChIKeyYLOLNIGDUHKFDC-DEDYPNTBSA-N
XLogP3.35
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzenesulfonic acid
CID 87904857
1-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]naphthalene-2-sulfonic acid
CID 87904866
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794
2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonate
CID 154393178
3-chloro-2-[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 173189452
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-phenylacetamide
CID 5419138
N-[[2,5-bis(methylsulfanyl)-4-[[(2-phenylacetyl)hydrazinylidene]methyl]thiophen-3-yl]methylideneamino]-2-phenylacetamide
CID 4686407
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-phenylacetamide
CID 6088161

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid?
The IUPAC name of 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid (CID 87904856) is 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid.
What is the SMILES notation for 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid?
The canonical SMILES for 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid is O=C(Cc1ccccc1)N/N=C/c1ccccc1-c1ccsc1S(=O)(=O)O.
What is the InChIKey of 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid?
The InChIKey is YLOLNIGDUHKFDC-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-18(12-14-6-2-1-3-7-14)21-20-13-15-8-4-5-9-16(15)17-10-11-26-19(17)27(23,24)25/h1-11,13H,12H2,(H,21,22)(H,23,24,25)/b20-13+.
What are the key properties of 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid?
3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid has a molecular weight of 400.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 87904856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).