4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid

C15H11N3O2S — CID 3146680

IUPAC4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)11-7-5-10(6-8-11)9-16-18-15-17-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)(H,19,20)
InChIKeyRTAGAKOFXYCGPO-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.44
Rot. Bonds4

About 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid

4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid (PubChem CID 3146680) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
PubChem CID3146680
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)11-7-5-10(6-8-11)9-16-18-15-17-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)(H,19,20)
InChIKeyRTAGAKOFXYCGPO-UHFFFAOYSA-N
XLogP3.44
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.44
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'}

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Related Compounds

N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
CID 5092404
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
CID 5268843
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 173032532

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid (CID 3146680) is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccc(C=NNc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid?
The InChIKey is RTAGAKOFXYCGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-14(20)11-7-5-10(6-8-11)9-16-18-15-17-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)(H,19,20).
What are the key properties of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid?
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 3146680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).