5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol

C12H11NOS — CID 122241630

IUPAC5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol
SMILESOCCCC#Cc1nc2ccccc2s1
InChIInChI=1S/C12H11NOS/c14-9-5-1-2-8-12-13-10-6-3-4-7-11(10)15-12/h3-4,6-7,14H,1,5,9H2
InChIKeyHBZNOZDPQWYLKS-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.42
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol

5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol (PubChem CID 122241630) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol
PubChem CID122241630
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol
SMILESOCCCC#Cc1nc2ccccc2s1
InChIInChI=1S/C12H11NOS/c14-9-5-1-2-8-12-13-10-6-3-4-7-11(10)15-12/h3-4,6-7,14H,1,5,9H2
InChIKeyHBZNOZDPQWYLKS-UHFFFAOYSA-N
XLogP2.42
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine
CID 170464451
3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol
CID 169486691
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
CID 56652511
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541
6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine
CID 106220140
4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid
CID 173310116
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol
CID 61146234
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol (CID 122241630) is 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol is OCCCC#Cc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol?
The InChIKey is HBZNOZDPQWYLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-9-5-1-2-8-12-13-10-6-3-4-7-11(10)15-12/h3-4,6-7,14H,1,5,9H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol?
5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol has a molecular weight of 217.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol is sourced from PubChem (CID 122241630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).