2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C13H11N3O3S — CID 103997156

IUPAC2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCc1nnsc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H11N3O3S/c1-7-11(20-15-14-7)12(17)16-5-9-3-2-8(13(18)19)4-10(9)6-16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyGEDFCYUUPWSXRM-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997156) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997156
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCc1nnsc1C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H11N3O3S/c1-7-11(20-15-14-7)12(17)16-5-9-3-2-8(13(18)19)4-10(9)6-16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyGEDFCYUUPWSXRM-UHFFFAOYSA-N
XLogP1.70
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997156) is 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is Cc1nnsc1C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is GEDFCYUUPWSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7-11(20-15-14-7)12(17)16-5-9-3-2-8(13(18)19)4-10(9)6-16/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiadiazole-5-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).