(2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde

C16H16FNO2S — CID 24954266

IUPAC(2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
SMILESCCCCN1C=C(C=O)S/C1=C\C(=O)c1ccccc1F
InChIInChI=1S/C16H16FNO2S/c1-2-3-8-18-10-12(11-19)21-16(18)9-15(20)13-6-4-5-7-14(13)17/h4-7,9-11H,2-3,8H2,1H3/b16-9-
InChIKeyLWKPJPRRAMQUJJ-SXGWCWSVSA-N
MW305.37 g/mol
LogP3.74
Rot. Bonds6

About (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde

(2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde (PubChem CID 24954266) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name(2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
PubChem CID24954266
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name(2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
SMILESCCCCN1C=C(C=O)S/C1=C\C(=O)c1ccccc1F
InChIInChI=1S/C16H16FNO2S/c1-2-3-8-18-10-12(11-19)21-16(18)9-15(20)13-6-4-5-7-14(13)17/h4-7,9-11H,2-3,8H2,1H3/b16-9-
InChIKeyLWKPJPRRAMQUJJ-SXGWCWSVSA-N
XLogP3.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde (CID 24954266) is (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde is CCCCN1C=C(C=O)S/C1=C\C(=O)c1ccccc1F.
What is the InChIKey of (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
The InChIKey is LWKPJPRRAMQUJJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-2-3-8-18-10-12(11-19)21-16(18)9-15(20)13-6-4-5-7-14(13)17/h4-7,9-11H,2-3,8H2,1H3/b16-9-.
What are the key properties of (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
(2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde has a molecular weight of 305.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butyl-2-[2-(2-fluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 24954266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).