5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid

C12H11N3O2S — CID 117214525

IUPAC5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CN1Cc2ccccc2C1
InChIInChI=1S/C12H11N3O2S/c16-12(17)11-10(18-14-13-11)7-15-5-8-3-1-2-4-9(8)6-15/h1-4H,5-7H2,(H,16,17)
InChIKeyBQDKTRWMQDPERB-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.75
Rot. Bonds3

About 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid

5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid (PubChem CID 117214525) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid
PubChem CID117214525
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CN1Cc2ccccc2C1
InChIInChI=1S/C12H11N3O2S/c16-12(17)11-10(18-14-13-11)7-15-5-8-3-1-2-4-9(8)6-15/h1-4H,5-7H2,(H,16,17)
InChIKeyBQDKTRWMQDPERB-UHFFFAOYSA-N
XLogP1.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid (CID 117214525) is 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1CN1Cc2ccccc2C1.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid?
The InChIKey is BQDKTRWMQDPERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-12(17)11-10(18-14-13-11)7-15-5-8-3-1-2-4-9(8)6-15/h1-4H,5-7H2,(H,16,17).
What are the key properties of 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid?
5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid has a molecular weight of 261.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-ylmethyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).