(2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde

C16H15F2NO2S — CID 24954267

IUPAC(2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
SMILESCCCCN1C=C(C=O)S/C1=C\C(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO2S/c1-2-3-6-19-9-12(10-20)22-16(19)8-15(21)13-5-4-11(17)7-14(13)18/h4-5,7-10H,2-3,6H2,1H3/b16-8-
InChIKeyMBFMNQXVZKIRSR-PXNMLYILSA-N
MW323.36 g/mol
LogP3.88
Rot. Bonds6

About (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde

(2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde (PubChem CID 24954267) has the molecular formula C16H15F2NO2S and a molecular weight of 323.36 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name(2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
PubChem CID24954267
Molecular FormulaC16H15F2NO2S
Molecular Weight323.36 g/mol
Exact Mass323.08
IUPAC Name(2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
SMILESCCCCN1C=C(C=O)S/C1=C\C(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H15F2NO2S/c1-2-3-6-19-9-12(10-20)22-16(19)8-15(21)13-5-4-11(17)7-14(13)18/h4-5,7-10H,2-3,6H2,1H3/b16-8-
InChIKeyMBFMNQXVZKIRSR-PXNMLYILSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.88
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-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde (CID 24954267) is (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde is CCCCN1C=C(C=O)S/C1=C\C(=O)c1ccc(F)cc1F.
What is the InChIKey of (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
The InChIKey is MBFMNQXVZKIRSR-PXNMLYILSA-N. The full InChI is InChI=1S/C16H15F2NO2S/c1-2-3-6-19-9-12(10-20)22-16(19)8-15(21)13-5-4-11(17)7-14(13)18/h4-5,7-10H,2-3,6H2,1H3/b16-8-.
What are the key properties of (2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde?
(2Z)-3-butyl-2-[2-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde has a molecular weight of 323.36 g/mol, XLogP of 3.88, 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-(2,4-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 24954267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).