3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

C19H14N4OS2 — CID 56870826

IUPAC3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1nnc(-c2cccc(-n3ccnc3-c3ccc(C#CCO)s3)c2)s1
InChIInChI=1S/C19H14N4OS2/c1-13-21-22-19(25-13)14-4-2-5-15(12-14)23-10-9-20-18(23)17-8-7-16(26-17)6-3-11-24/h2,4-5,7-10,12,24H,11H2,1H3
InChIKeyIMCWULRELDFGRR-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.77
Rot. Bonds3

About 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 56870826) has the molecular formula C19H14N4OS2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID56870826
Molecular FormulaC19H14N4OS2
Molecular Weight378.48 g/mol
Exact Mass378.06
IUPAC Name3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1nnc(-c2cccc(-n3ccnc3-c3ccc(C#CCO)s3)c2)s1
InChIInChI=1S/C19H14N4OS2/c1-13-21-22-19(25-13)14-4-2-5-15(12-14)23-10-9-20-18(23)17-8-7-16(26-17)6-3-11-24/h2,4-5,7-10,12,24H,11H2,1H3
InChIKeyIMCWULRELDFGRR-UHFFFAOYSA-N
XLogP3.77
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (CID 56870826) is 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is Cc1nnc(-c2cccc(-n3ccnc3-c3ccc(C#CCO)s3)c2)s1.
What is the InChIKey of 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is IMCWULRELDFGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS2/c1-13-21-22-19(25-13)14-4-2-5-15(12-14)23-10-9-20-18(23)17-8-7-16(26-17)6-3-11-24/h2,4-5,7-10,12,24H,11H2,1H3.
What are the key properties of 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 378.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56870826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).