4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid

C16H10N4O2S — CID 101494718

IUPAC4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid
SMILESN#CC(/N=N/c1ccc(C(=O)O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N4O2S/c17-9-13(15-18-12-3-1-2-4-14(12)23-15)20-19-11-7-5-10(6-8-11)16(21)22/h1-8,13H,(H,21,22)/b20-19+
InChIKeyWXFJSIPCGHFAKE-FMQUCBEESA-N
MW322.35 g/mol
LogP4.34
Rot. Bonds4

About 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid

4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid (PubChem CID 101494718) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid
PubChem CID101494718
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid
SMILESN#CC(/N=N/c1ccc(C(=O)O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N4O2S/c17-9-13(15-18-12-3-1-2-4-14(12)23-15)20-19-11-7-5-10(6-8-11)16(21)22/h1-8,13H,(H,21,22)/b20-19+
InChIKeyWXFJSIPCGHFAKE-FMQUCBEESA-N
XLogP4.34
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
CID 19698753
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
CID 94195968
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
CID 97017969

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid (CID 101494718) is 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid is N#CC(/N=N/c1ccc(C(=O)O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid?
The InChIKey is WXFJSIPCGHFAKE-FMQUCBEESA-N. The full InChI is InChI=1S/C16H10N4O2S/c17-9-13(15-18-12-3-1-2-4-14(12)23-15)20-19-11-7-5-10(6-8-11)16(21)22/h1-8,13H,(H,21,22)/b20-19+.
What are the key properties of 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid?
4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid has a molecular weight of 322.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzothiazol-2-yl(cyano)methyl]diazenyl]benzoic acid is sourced from PubChem (CID 101494718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).