4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

C8H10ClNO2S2 — CID 80692038

IUPAC4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESCC(CCO)Sc1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H10ClNO2S2/c1-5(2-3-11)13-8-10-7(9)6(4-12)14-8/h4-5,11H,2-3H2,1H3
InChIKeyJZZQUAGPQBNMMU-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.47
Rot. Bonds5

About 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80692038) has the molecular formula C8H10ClNO2S2 and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID80692038
Molecular FormulaC8H10ClNO2S2
Molecular Weight251.76 g/mol
Exact Mass250.98
IUPAC Name4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESCC(CCO)Sc1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H10ClNO2S2/c1-5(2-3-11)13-8-10-7(9)6(4-12)14-8/h4-5,11H,2-3H2,1H3
InChIKeyJZZQUAGPQBNMMU-UHFFFAOYSA-N
XLogP2.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 80692038) is 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is CC(CCO)Sc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is JZZQUAGPQBNMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S2/c1-5(2-3-11)13-8-10-7(9)6(4-12)14-8/h4-5,11H,2-3H2,1H3.
What are the key properties of 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 251.76 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-hydroxybutan-2-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80692038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).