4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde

C8H6ClN3OS — CID 80688088

IUPAC4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nccn1-c1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H6ClN3OS/c1-5-10-2-3-12(5)8-11-7(9)6(4-13)14-8/h2-4H,1H3
InChIKeyZOFYCJLWTVWNAK-UHFFFAOYSA-N
MW227.68 g/mol
LogP2.10
Rot. Bonds2

About 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80688088) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80688088
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC Name4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1nccn1-c1nc(Cl)c(C=O)s1
InChIInChI=1S/C8H6ClN3OS/c1-5-10-2-3-12(5)8-11-7(9)6(4-13)14-8/h2-4H,1H3
InChIKeyZOFYCJLWTVWNAK-UHFFFAOYSA-N
XLogP2.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde (CID 80688088) is 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde is Cc1nccn1-c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZOFYCJLWTVWNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c1-5-10-2-3-12(5)8-11-7(9)6(4-13)14-8/h2-4H,1H3.
What are the key properties of 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 227.68 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).