3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol

C12H8N2O2S2 — CID 101000713

IUPAC3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(-c2nc(C#CCO)cs2)n1
InChIInChI=1S/C12H8N2O2S2/c15-5-1-3-9-7-17-11(13-9)12-14-10(8-18-12)4-2-6-16/h7-8,15-16H,5-6H2
InChIKeyDUTMPBWQVGYVOT-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.95
Rot. Bonds1

About 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol

3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol (PubChem CID 101000713) has the molecular formula C12H8N2O2S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol
PubChem CID101000713
Molecular FormulaC12H8N2O2S2
Molecular Weight276.34 g/mol
Exact Mass276.00
IUPAC Name3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(-c2nc(C#CCO)cs2)n1
InChIInChI=1S/C12H8N2O2S2/c15-5-1-3-9-7-17-11(13-9)12-14-10(8-18-12)4-2-6-16/h7-8,15-16H,5-6H2
InChIKeyDUTMPBWQVGYVOT-UHFFFAOYSA-N
XLogP0.95
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyl-2-(4-ethynyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 101000714
4-(4-Methyl-2-thiazolyl)-3-butyn-1-ol
CID 122242428

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol (CID 101000713) is 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol is OCC#Cc1csc(-c2nc(C#CCO)cs2)n1.
What is the InChIKey of 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol?
The InChIKey is DUTMPBWQVGYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S2/c15-5-1-3-9-7-17-11(13-9)12-14-10(8-18-12)4-2-6-16/h7-8,15-16H,5-6H2.
What are the key properties of 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol?
3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol has a molecular weight of 276.34 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 101000713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).