4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde

C8H8ClNOS — CID 170498657

IUPAC4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(C=CCCCl)cs1
InChIInChI=1S/C8H8ClNOS/c9-4-2-1-3-7-6-12-8(5-11)10-7/h1,3,5-6H,2,4H2
InChIKeyRDULNILZPSJMBA-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde

4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 170498657) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde
PubChem CID170498657
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC Name4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(C=CCCCl)cs1
InChIInChI=1S/C8H8ClNOS/c9-4-2-1-3-7-6-12-8(5-11)10-7/h1,3,5-6H,2,4H2
InChIKeyRDULNILZPSJMBA-UHFFFAOYSA-N
XLogP2.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorobut-1-enyl)-1,3-thiazol-2-yl]morpholine
CID 170499858
methyl 2-(4-chlorobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170499206
4-(4-chlorobut-1-enyl)thiophene-3-carbaldehyde
CID 170498602
3-(4-chlorobut-1-enyl)thiophene-2-carbaldehyde
CID 170498598
4-ethynyl-1,3-thiazole-2-carbaldehyde
CID 87782990
6-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498802
2-(3-azidoprop-1-enyl)-1,3-thiazole-4-carbaldehyde
CID 169461297
6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
CID 170499212
4-(4-chlorobut-1-enyl)pyrimidin-2-amine
CID 170498677
4-(4-chlorobut-1-enyl)-2-hydroxybenzaldehyde
CID 170498999
4-propanoyl-1,3-thiazole-2-carbaldehyde
CID 155030529
(E)-3-(2-ethyl-1,3-thiazol-4-yl)prop-2-enal
CID 131233241

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde (CID 170498657) is 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde is O=Cc1nc(C=CCCCl)cs1.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is RDULNILZPSJMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c9-4-2-1-3-7-6-12-8(5-11)10-7/h1,3,5-6H,2,4H2.
What are the key properties of 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde?
4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 201.68 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 170498657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).