(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one

C16H11N3O2S — CID 167483037

IUPAC(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
SMILESO=C1/C(=N\Nc2nc3ccccc3s2)Cc2cc(O)ccc21
InChIInChI=1S/C16H11N3O2S/c20-10-5-6-11-9(7-10)8-13(15(11)21)18-19-16-17-12-3-1-2-4-14(12)22-16/h1-7,20H,8H2,(H,17,19)/b18-13-
InChIKeyAHKAXZGAALFAIA-AQTBWJFISA-N
MW309.35 g/mol
LogP3.21
Rot. Bonds2

About (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one

(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one (PubChem CID 167483037) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
PubChem CID167483037
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
SMILESO=C1/C(=N\Nc2nc3ccccc3s2)Cc2cc(O)ccc21
InChIInChI=1S/C16H11N3O2S/c20-10-5-6-11-9(7-10)8-13(15(11)21)18-19-16-17-12-3-1-2-4-14(12)22-16/h1-7,20H,8H2,(H,17,19)/b18-13-
InChIKeyAHKAXZGAALFAIA-AQTBWJFISA-N
XLogP3.21
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
CID 167483085
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
CID 167483103
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
CID 87464146
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
N-(1,3-dihydroinden-2-ylideneamino)-1,3-benzothiazol-2-amine
CID 9017158
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)cyclopentan-1-one
CID 6521588
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
3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 167483135
N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 91368386
N-(cyclopentylideneamino)-1,3-benzothiazol-2-amine
CID 4309192
1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid
CID 172984273

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one (CID 167483037) is (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one is O=C1/C(=N\Nc2nc3ccccc3s2)Cc2cc(O)ccc21.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one?
The InChIKey is AHKAXZGAALFAIA-AQTBWJFISA-N. The full InChI is InChI=1S/C16H11N3O2S/c20-10-5-6-11-9(7-10)8-13(15(11)21)18-19-16-17-12-3-1-2-4-14(12)22-16/h1-7,20H,8H2,(H,17,19)/b18-13-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one?
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one has a molecular weight of 309.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one is sourced from PubChem (CID 167483037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).