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

C16H17N3OS — CID 4583365

IUPAC2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESCN(C)c1ccc(C2NN=C(c3ccccc3O)S2)cc1
InChIInChI=1S/C16H17N3OS/c1-19(2)12-9-7-11(8-10-12)15-17-18-16(21-15)13-5-3-4-6-14(13)20/h3-10,15,17,20H,1-2H3
InChIKeyZYUUIYWBOUAXRG-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.15
Rot. Bonds3

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

2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (PubChem CID 4583365) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
PubChem CID4583365
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol
SMILESCN(C)c1ccc(C2NN=C(c3ccccc3O)S2)cc1
InChIInChI=1S/C16H17N3OS/c1-19(2)12-9-7-11(8-10-12)15-17-18-16(21-15)13-5-3-4-6-14(13)20/h3-10,15,17,20H,1-2H3
InChIKeyZYUUIYWBOUAXRG-UHFFFAOYSA-N
XLogP3.15
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol (CID 4583365) is 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is CN(C)c1ccc(C2NN=C(c3ccccc3O)S2)cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
The InChIKey is ZYUUIYWBOUAXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-19(2)12-9-7-11(8-10-12)15-17-18-16(21-15)13-5-3-4-6-14(13)20/h3-10,15,17,20H,1-2H3.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol?
2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol has a molecular weight of 299.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-yl]phenol is sourced from PubChem (CID 4583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).