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

C14H10N2O2S — CID 90335060

IUPAC4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2)c2nsnc12
InChIInChI=1S/C14H10N2O2S/c1-8-2-7-11(13-12(8)15-19-16-13)9-3-5-10(6-4-9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyVLLVEYRPDSURDA-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.36
Rot. Bonds2

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

4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid (PubChem CID 90335060) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
PubChem CID90335060
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2)c2nsnc12
InChIInChI=1S/C14H10N2O2S/c1-8-2-7-11(13-12(8)15-19-16-13)9-3-5-10(6-4-9)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyVLLVEYRPDSURDA-UHFFFAOYSA-N
XLogP3.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 136511062
6-methyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)pyridine-2-carboxylic acid
CID 118636793
4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid
CID 118642155
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
4-[4-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132598275
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 91614717
7-methyl-4-(7-methyl-9H-carbazol-2-yl)-2,1,3-benzothiadiazole
CID 122519712
4-[5-(ethylcarbamoyl)-2-methylphenyl]benzoic acid
CID 86221983
4-(6-amino-2-methyl-3-pyridinyl)benzoic acid;hydrochloride
CID 70295713
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid?
The IUPAC name of 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid (CID 90335060) is 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid?
The canonical SMILES for 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid is Cc1ccc(-c2ccc(C(=O)O)cc2)c2nsnc12.
What is the InChIKey of 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid?
The InChIKey is VLLVEYRPDSURDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c1-8-2-7-11(13-12(8)15-19-16-13)9-3-5-10(6-4-9)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid?
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid has a molecular weight of 270.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid is sourced from PubChem (CID 90335060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).