2-pentyl-1,3-thiazole-4-carbaldehyde

C9H13NOS — CID 19774614

IUPAC2-pentyl-1,3-thiazole-4-carbaldehyde
SMILESCCCCCc1nc(C=O)cs1
InChIInChI=1S/C9H13NOS/c1-2-3-4-5-9-10-8(6-11)7-12-9/h6-7H,2-5H2,1H3
InChIKeyAMCVKKSBNNLLFV-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.69
Rot. Bonds5

About 2-pentyl-1,3-thiazole-4-carbaldehyde

2-pentyl-1,3-thiazole-4-carbaldehyde (PubChem CID 19774614) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-pentyl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-pentyl-1,3-thiazole-4-carbaldehyde
PubChem CID19774614
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-pentyl-1,3-thiazole-4-carbaldehyde
SMILESCCCCCc1nc(C=O)cs1
InChIInChI=1S/C9H13NOS/c1-2-3-4-5-9-10-8(6-11)7-12-9/h6-7H,2-5H2,1H3
InChIKeyAMCVKKSBNNLLFV-UHFFFAOYSA-N
XLogP2.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-pentyl-1,3-thiazole-4-carbaldehyde (CID 19774614) is 2-pentyl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-pentyl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-pentyl-1,3-thiazole-4-carbaldehyde is CCCCCc1nc(C=O)cs1.
What is the InChIKey of 2-pentyl-1,3-thiazole-4-carbaldehyde?
The InChIKey is AMCVKKSBNNLLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-3-4-5-9-10-8(6-11)7-12-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-pentyl-1,3-thiazole-4-carbaldehyde?
2-pentyl-1,3-thiazole-4-carbaldehyde has a molecular weight of 183.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 19774614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).