2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol

C18H21N3OS — CID 135789024

IUPAC2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESCCN(CC)c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1
InChIInChI=1S/C18H21N3OS/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-20-18(23-17)15-7-5-6-8-16(15)22/h5-12,17,19,22H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyZIEYFFFXSJRKHR-KRWDZBQOSA-N
MW327.45 g/mol
LogP3.94
Rot. Bonds5

About 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol

2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (PubChem CID 135789024) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
PubChem CID135789024
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESCCN(CC)c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1
InChIInChI=1S/C18H21N3OS/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-20-18(23-17)15-7-5-6-8-16(15)22/h5-12,17,19,22H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyZIEYFFFXSJRKHR-KRWDZBQOSA-N
XLogP3.94
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol 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

2-[(2R)-2-(4-ethoxyphenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 797959
2-[(2R)-2-naphthalen-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562299
2-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
CID 135562309
4-(2,3-dihydro-1,3-benzothiazol-2-yl)-N,N-diethylaniline
CID 4168985
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N,N-diethylaniline
CID 7061
2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860254
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
CID 115603020
5-(diethylamino)-2-(hydroxymethyl)phenol
CID 55255374
(4R)-3-[4-(diethylamino)phenyl]-4-methyl-1,4,5,6-tetrahydropyridazin-6-ol
CID 134250174
1,1'-biphenyl;ethanol;2-phenylphenol
CID 90025475

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The IUPAC name of 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (CID 135789024) is 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.
What is the SMILES notation for 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The canonical SMILES for 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is CCN(CC)c1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1.
What is the InChIKey of 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The InChIKey is ZIEYFFFXSJRKHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-20-18(23-17)15-7-5-6-8-16(15)22/h5-12,17,19,22H,3-4H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol has a molecular weight of 327.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is sourced from PubChem (CID 135789024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).