6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid

C22H16N4O2S — CID 71747851

IUPAC6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cccc3c2CC/C3=N\Nc2nc3ccccc3s2)n1
InChIInChI=1S/C22H16N4O2S/c27-21(28)19-9-4-8-16(23-19)14-5-3-6-15-13(14)11-12-17(15)25-26-22-24-18-7-1-2-10-20(18)29-22/h1-10H,11-12H2,(H,24,26)(H,27,28)/b25-17+
InChIKeyRUVNKPIUFSPOIN-KOEQRZSOSA-N
MW400.46 g/mol
LogP4.82
Rot. Bonds4

About 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid

6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid (PubChem CID 71747851) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid
PubChem CID71747851
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cccc3c2CC/C3=N\Nc2nc3ccccc3s2)n1
InChIInChI=1S/C22H16N4O2S/c27-21(28)19-9-4-8-16(23-19)14-5-3-6-15-13(14)11-12-17(15)25-26-22-24-18-7-1-2-10-20(18)29-22/h1-10H,11-12H2,(H,24,26)(H,27,28)/b25-17+
InChIKeyRUVNKPIUFSPOIN-KOEQRZSOSA-N
XLogP4.82
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.82
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'}

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Related Compounds

6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 71745695
6-[5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 78167295
6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid
CID 143781209
6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
CID 73347485
6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
CID 78168402
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353
N-(cyclopentylideneamino)-1,3-benzothiazol-2-amine
CID 4309192
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)cyclopentan-1-one
CID 6521588
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
CID 87464146
N-(1,3-dihydroinden-2-ylideneamino)-1,3-benzothiazol-2-amine
CID 9017158
2-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-5-(methylamino)-1,3-thiazole-4-carboxylic acid
CID 146517921

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid (CID 71747851) is 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cccc3c2CC/C3=N\Nc2nc3ccccc3s2)n1.
What is the InChIKey of 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid?
The InChIKey is RUVNKPIUFSPOIN-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H16N4O2S/c27-21(28)19-9-4-8-16(23-19)14-5-3-6-15-13(14)11-12-17(15)25-26-22-24-18-7-1-2-10-20(18)29-22/h1-10H,11-12H2,(H,24,26)(H,27,28)/b25-17+.
What are the key properties of 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid?
6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71747851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).