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

C16H10BrN3OS — CID 167483085

IUPAC(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
SMILESO=C1/C(=N\Nc2nc3ccccc3s2)Cc2cc(Br)ccc21
InChIInChI=1S/C16H10BrN3OS/c17-10-5-6-11-9(7-10)8-13(15(11)21)19-20-16-18-12-3-1-2-4-14(12)22-16/h1-7H,8H2,(H,18,20)/b19-13-
InChIKeyVVWFQEYYNIUQPH-UYRXBGFRSA-N
MW372.25 g/mol
LogP4.27
Rot. Bonds2

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

(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one (PubChem CID 167483085) has the molecular formula C16H10BrN3OS and a molecular weight of 372.25 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
PubChem CID167483085
Molecular FormulaC16H10BrN3OS
Molecular Weight372.25 g/mol
Exact Mass370.97
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
SMILESO=C1/C(=N\Nc2nc3ccccc3s2)Cc2cc(Br)ccc21
InChIInChI=1S/C16H10BrN3OS/c17-10-5-6-11-9(7-10)8-13(15(11)21)19-20-16-18-12-3-1-2-4-14(12)22-16/h1-7H,8H2,(H,18,20)/b19-13-
InChIKeyVVWFQEYYNIUQPH-UYRXBGFRSA-N
XLogP4.27
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-3H-inden-1-one
CID 167483037
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
CID 167483103
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
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
CID 87464146
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
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-(cyclopentylideneamino)-1,3-benzothiazol-2-amine
CID 4309192
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
N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 91368386
2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
CID 76554065

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one (CID 167483085) is (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one is O=C1/C(=N\Nc2nc3ccccc3s2)Cc2cc(Br)ccc21.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one?
The InChIKey is VVWFQEYYNIUQPH-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H10BrN3OS/c17-10-5-6-11-9(7-10)8-13(15(11)21)19-20-16-18-12-3-1-2-4-14(12)22-16/h1-7H,8H2,(H,18,20)/b19-13-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one?
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one has a molecular weight of 372.25 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one is sourced from PubChem (CID 167483085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).