5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C16H17FN2O4S — CID 175729281

IUPAC5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)c1ccc(OCCCc2scnc2C(=O)O)c(F)c1
InChIInChI=1S/C16H17FN2O4S/c1-19(2)15(20)10-5-6-12(11(17)8-10)23-7-3-4-13-14(16(21)22)18-9-24-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyOFVFNSIWTWFXNP-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.69
Rot. Bonds7

About 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175729281) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID175729281
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)c1ccc(OCCCc2scnc2C(=O)O)c(F)c1
InChIInChI=1S/C16H17FN2O4S/c1-19(2)15(20)10-5-6-12(11(17)8-10)23-7-3-4-13-14(16(21)22)18-9-24-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyOFVFNSIWTWFXNP-UHFFFAOYSA-N
XLogP2.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 175729281) is 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN(C)C(=O)c1ccc(OCCCc2scnc2C(=O)O)c(F)c1.
What is the InChIKey of 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OFVFNSIWTWFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-19(2)15(20)10-5-6-12(11(17)8-10)23-7-3-4-13-14(16(21)22)18-9-24-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,22).
What are the key properties of 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175729281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).