4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde

C9H10ClNO2S — CID 114470261

IUPAC4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde
SMILESC=C(C)CCOc1nc(Cl)c(C=O)s1
InChIInChI=1S/C9H10ClNO2S/c1-6(2)3-4-13-9-11-8(10)7(5-12)14-9/h5H,1,3-4H2,2H3
InChIKeySLXIXYIMGNDNBX-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.95
Rot. Bonds5

About 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde (PubChem CID 114470261) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde
PubChem CID114470261
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde
SMILESC=C(C)CCOc1nc(Cl)c(C=O)s1
InChIInChI=1S/C9H10ClNO2S/c1-6(2)3-4-13-9-11-8(10)7(5-12)14-9/h5H,1,3-4H2,2H3
InChIKeySLXIXYIMGNDNBX-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde (CID 114470261) is 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde is C=C(C)CCOc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde?
The InChIKey is SLXIXYIMGNDNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-6(2)3-4-13-9-11-8(10)7(5-12)14-9/h5H,1,3-4H2,2H3.
What are the key properties of 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde has a molecular weight of 231.70 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 114470261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).