methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate

C12H8ClNO3S — CID 46223522

IUPACmethyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C=O
InChIInChI=1S/C12H8ClNO3S/c1-17-12(16)10-9(6-15)14-11(18-10)7-2-4-8(13)5-3-7/h2-6H,1H3
InChIKeyWIDGTIJOYIAMNS-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.06
Rot. Bonds3

About methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate

methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate (PubChem CID 46223522) has the molecular formula C12H8ClNO3S and a molecular weight of 281.72 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate
PubChem CID46223522
Molecular FormulaC12H8ClNO3S
Molecular Weight281.72 g/mol
Exact Mass280.99
IUPAC Namemethyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C=O
InChIInChI=1S/C12H8ClNO3S/c1-17-12(16)10-9(6-15)14-11(18-10)7-2-4-8(13)5-3-7/h2-6H,1H3
InChIKeyWIDGTIJOYIAMNS-UHFFFAOYSA-N
XLogP3.06
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.06
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 methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate (CID 46223522) is methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C=O.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate?
The InChIKey is WIDGTIJOYIAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S/c1-17-12(16)10-9(6-15)14-11(18-10)7-2-4-8(13)5-3-7/h2-6H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate?
methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate has a molecular weight of 281.72 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-4-formyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46223522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).