2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde

C8H6ClNO2S — CID 106795067

IUPAC2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESC#CCCOc1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H6ClNO2S/c1-2-3-4-12-8-10-7(9)6(5-11)13-8/h1,5H,3-4H2
InChIKeyHRQUGTZIEVFIBL-UHFFFAOYSA-N
MW215.66 g/mol
LogP2.01
Rot. Bonds4

About 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde

2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde (PubChem CID 106795067) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde
PubChem CID106795067
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESC#CCCOc1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H6ClNO2S/c1-2-3-4-12-8-10-7(9)6(5-11)13-8/h1,5H,3-4H2
InChIKeyHRQUGTZIEVFIBL-UHFFFAOYSA-N
XLogP2.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde (CID 106795067) is 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde is C#CCCOc1nc(Cl)c(C=O)s1.
What is the InChIKey of 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde?
The InChIKey is HRQUGTZIEVFIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c1-2-3-4-12-8-10-7(9)6(5-11)13-8/h1,5H,3-4H2.
What are the key properties of 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde?
2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde has a molecular weight of 215.66 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-4-chloro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 106795067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).