4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol

C13H11NOS — CID 79817698

IUPAC4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol
SMILESOCC#CCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H11NOS/c15-9-5-4-8-13-14-12(10-16-13)11-6-2-1-3-7-11/h1-3,6-7,10,15H,8-9H2
InChIKeyKIAXMFQQZBWQTD-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.35
Rot. Bonds2

About 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol

4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol (PubChem CID 79817698) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol
PubChem CID79817698
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol
SMILESOCC#CCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H11NOS/c15-9-5-4-8-13-14-12(10-16-13)11-6-2-1-3-7-11/h1-3,6-7,10,15H,8-9H2
InChIKeyKIAXMFQQZBWQTD-UHFFFAOYSA-N
XLogP2.35
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol?
The IUPAC name of 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol (CID 79817698) is 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol.
What is the SMILES notation for 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol?
The canonical SMILES for 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol is OCC#CCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol?
The InChIKey is KIAXMFQQZBWQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c15-9-5-4-8-13-14-12(10-16-13)11-6-2-1-3-7-11/h1-3,6-7,10,15H,8-9H2.
What are the key properties of 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol?
4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol has a molecular weight of 229.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-1,3-thiazol-2-yl)but-2-yn-1-ol is sourced from PubChem (CID 79817698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).