4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid

C16H10N2O2S — CID 118642155

IUPAC4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid
SMILESCc1ccc(C#Cc2ccc(C(=O)O)cc2)c2nsnc12
InChIInChI=1S/C16H10N2O2S/c1-10-2-6-12(15-14(10)17-21-18-15)7-3-11-4-8-13(9-5-11)16(19)20/h2,4-6,8-9H,1H3,(H,19,20)
InChIKeyFYCVAQQGNBHVFK-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.10
Rot. Bonds1

About 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid

4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid (PubChem CID 118642155) has the molecular formula C16H10N2O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid
PubChem CID118642155
Molecular FormulaC16H10N2O2S
Molecular Weight294.34 g/mol
Exact Mass294.05
IUPAC Name4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid
SMILESCc1ccc(C#Cc2ccc(C(=O)O)cc2)c2nsnc12
InChIInChI=1S/C16H10N2O2S/c1-10-2-6-12(15-14(10)17-21-18-15)7-3-11-4-8-13(9-5-11)16(19)20/h2,4-6,8-9H,1H3,(H,19,20)
InChIKeyFYCVAQQGNBHVFK-UHFFFAOYSA-N
XLogP3.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid
CID 118642145
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 90335060
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 91120035
CID 73294431
CID 73294431

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid (CID 118642155) is 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid is Cc1ccc(C#Cc2ccc(C(=O)O)cc2)c2nsnc12.
What is the InChIKey of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid?
The InChIKey is FYCVAQQGNBHVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S/c1-10-2-6-12(15-14(10)17-21-18-15)7-3-11-4-8-13(9-5-11)16(19)20/h2,4-6,8-9H,1H3,(H,19,20).
What are the key properties of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid?
4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid has a molecular weight of 294.34 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid is sourced from PubChem (CID 118642155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).