4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C16H14F3NOS — CID 25262715

IUPAC4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCCC#CCOCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H14F3NOS/c1-2-3-4-9-21-10-14-11-22-15(20-14)12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,2,9-10H2,1H3
InChIKeyADFJQKJHXGIBGP-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.76
Rot. Bonds4

About 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 25262715) has the molecular formula C16H14F3NOS and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID25262715
Molecular FormulaC16H14F3NOS
Molecular Weight325.36 g/mol
Exact Mass325.07
IUPAC Name4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCCC#CCOCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H14F3NOS/c1-2-3-4-9-21-10-14-11-22-15(20-14)12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,2,9-10H2,1H3
InChIKeyADFJQKJHXGIBGP-UHFFFAOYSA-N
XLogP4.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 25262715) is 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is CCC#CCOCc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is ADFJQKJHXGIBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NOS/c1-2-3-4-9-21-10-14-11-22-15(20-14)12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,2,9-10H2,1H3.
What are the key properties of 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 325.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 25262715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).