4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol

C15H13N3O2S — CID 136747579

IUPAC4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESCc1ccccc1Nc1nnc(-c2ccc(O)cc2O)s1
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-3-5-12(9)16-15-18-17-14(21-15)11-7-6-10(19)8-13(11)20/h2-8,19-20H,1H3,(H,16,18)
InChIKeySJUJMJOVZUKGEC-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.67
Rot. Bonds3

About 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol

4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (PubChem CID 136747579) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
PubChem CID136747579
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESCc1ccccc1Nc1nnc(-c2ccc(O)cc2O)s1
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-3-5-12(9)16-15-18-17-14(21-15)11-7-6-10(19)8-13(11)20/h2-8,19-20H,1H3,(H,16,18)
InChIKeySJUJMJOVZUKGEC-UHFFFAOYSA-N
XLogP3.67
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (CID 136747579) is 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is Cc1ccccc1Nc1nnc(-c2ccc(O)cc2O)s1.
What is the InChIKey of 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The InChIKey is SJUJMJOVZUKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-4-2-3-5-12(9)16-15-18-17-14(21-15)11-7-6-10(19)8-13(11)20/h2-8,19-20H,1H3,(H,16,18).
What are the key properties of 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol has a molecular weight of 299.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is sourced from PubChem (CID 136747579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).