5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid

C11H6ClNO4S — CID 117214774

IUPAC5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H6ClNO4S/c12-6-1-3-7(4-2-6)17-11(16)9-8(10(14)15)13-5-18-9/h1-5H,(H,14,15)
InChIKeyBWRQLSJIKWMBAO-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.71
Rot. Bonds3

About 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid

5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 117214774) has the molecular formula C11H6ClNO4S and a molecular weight of 283.69 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
PubChem CID117214774
Molecular FormulaC11H6ClNO4S
Molecular Weight283.69 g/mol
Exact Mass282.97
IUPAC Name5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H6ClNO4S/c12-6-1-3-7(4-2-6)17-11(16)9-8(10(14)15)13-5-18-9/h1-5H,(H,14,15)
InChIKeyBWRQLSJIKWMBAO-UHFFFAOYSA-N
XLogP2.71
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyphenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214754
(4-methoxyphenyl) 4-amino-1,3-thiazole-5-carboxylate
CID 117214683
(4-methylphenyl) 4-amino-1,3-thiazole-5-carboxylate
CID 117214674
(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate
CID 155775886
4-(3-methylphenoxy)carbonyl-1,3-thiazole-5-carboxylic acid
CID 117214938
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 117214962
3-(4-chlorophenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117215139
5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510431
5-(5-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64629867
(4-chlorophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 43036337
(4-chlorophenyl) acridine-9-carboxylate
CID 609870

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid (CID 117214774) is 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is BWRQLSJIKWMBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO4S/c12-6-1-3-7(4-2-6)17-11(16)9-8(10(14)15)13-5-18-9/h1-5H,(H,14,15).
What are the key properties of 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid?
5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117214774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).