2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid

C17H18F3NO3S — CID 157399693

IUPAC2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCCOc1ccc(Cc2ncc(C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C17H18F3NO3S/c1-2-3-4-7-24-13-6-5-11(8-12(13)17(18,19)20)9-15-21-10-14(25-15)16(22)23/h5-6,8,10H,2-4,7,9H2,1H3,(H,22,23)
InChIKeyBMZQYRIHJNPQNK-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.02
Rot. Bonds8

About 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid

2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 157399693) has the molecular formula C17H18F3NO3S and a molecular weight of 373.40 g/mol. Its IUPAC name is 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID157399693
Molecular FormulaC17H18F3NO3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC Name2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCCOc1ccc(Cc2ncc(C(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C17H18F3NO3S/c1-2-3-4-7-24-13-6-5-11(8-12(13)17(18,19)20)9-15-21-10-14(25-15)16(22)23/h5-6,8,10H,2-4,7,9H2,1H3,(H,22,23)
InChIKeyBMZQYRIHJNPQNK-UHFFFAOYSA-N
XLogP5.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid (CID 157399693) is 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid is CCCCCOc1ccc(Cc2ncc(C(=O)O)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BMZQYRIHJNPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3S/c1-2-3-4-7-24-13-6-5-11(8-12(13)17(18,19)20)9-15-21-10-14(25-15)16(22)23/h5-6,8,10H,2-4,7,9H2,1H3,(H,22,23).
What are the key properties of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 373.40 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 157399693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).