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

C15H13N3O2S — CID 135541441

IUPAC4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nnc(NCc3ccccc3)s2)c(O)c1
InChIInChI=1S/C15H13N3O2S/c19-11-6-7-12(13(20)8-11)14-17-18-15(21-14)16-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,16,18)
InChIKeyKIHWIVQSSRHPDY-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.23
Rot. Bonds4

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

4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (PubChem CID 135541441) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
PubChem CID135541441
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
SMILESOc1ccc(-c2nnc(NCc3ccccc3)s2)c(O)c1
InChIInChI=1S/C15H13N3O2S/c19-11-6-7-12(13(20)8-11)14-17-18-15(21-14)16-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,16,18)
InChIKeyKIHWIVQSSRHPDY-UHFFFAOYSA-N
XLogP3.23
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(benzylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 4794352
4-(benzylamino)benzene-1,3-diol
CID 21321415
N-benzyl-5-quinolin-2-yl-1,3,4-thiadiazol-2-amine
CID 24938686
4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
CID 136747579
N-benzyl-5-chloro-1,3,4-thiadiazol-2-amine
CID 75446200
N-[(4-methylphenyl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine
CID 25473399
N-benzyl-5-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 131017877
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 9327268
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3304581
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
2-(5-anilino-1,3,4-thiadiazol-2-yl)-4-bromophenol
CID 143729312

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol (CID 135541441) is 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is Oc1ccc(-c2nnc(NCc3ccccc3)s2)c(O)c1.
What is the InChIKey of 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
The InChIKey is KIHWIVQSSRHPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-11-6-7-12(13(20)8-11)14-17-18-15(21-14)16-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,16,18).
What are the key properties of 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol?
4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol has a molecular weight of 299.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol is sourced from PubChem (CID 135541441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).