4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

C19H15N3O3S2 — CID 19194334

IUPAC4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)cs1)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15N3O3S2/c23-17(22-20-10-13-6-8-15(9-7-13)18(24)25)12-27-19-21-16(11-26-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,22,23)(H,24,25)/b20-10+
InChIKeyYLYLLABFGCBFEJ-KEBDBYFISA-N
MW397.48 g/mol
LogP3.75
Rot. Bonds7

About 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 19194334) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID19194334
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)cs1)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15N3O3S2/c23-17(22-20-10-13-6-8-15(9-7-13)18(24)25)12-27-19-21-16(11-26-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,22,23)(H,24,25)/b20-10+
InChIKeyYLYLLABFGCBFEJ-KEBDBYFISA-N
XLogP3.75
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid 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-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194290
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194461
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19194671
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827343
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194351
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194303
N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194452
N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194456

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 19194334) is 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is O=C(CSc1nc(-c2ccccc2)cs1)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is YLYLLABFGCBFEJ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H15N3O3S2/c23-17(22-20-10-13-6-8-15(9-7-13)18(24)25)12-27-19-21-16(11-26-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,22,23)(H,24,25)/b20-10+.
What are the key properties of 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 19194334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).