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STQIHWGVCASGNI-UHFFFAOYSA-N

C15H11F3N2O2S — CID 142495586

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(1-benzofuran-3-yl)-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCc1coc2ccccc12)Nc1ncc(C(F)(F)F)s1
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)12-7-19-14(23-12)20-13(21)6-5-9-8-22-11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,19,20,21)
InChIKeySTQIHWGVCASGNI-UHFFFAOYSA-N
MW340.33 g/mol
LogP4.48
Rot. Bonds4

About STQIHWGVCASGNI-UHFFFAOYSA-N

STQIHWGVCASGNI-UHFFFAOYSA-N (PubChem CID 142495586) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameSTQIHWGVCASGNI-UHFFFAOYSA-N
PubChem CID142495586
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name3-(1-benzofuran-3-yl)-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCc1coc2ccccc12)Nc1ncc(C(F)(F)F)s1
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)12-7-19-14(23-12)20-13(21)6-5-9-8-22-11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,19,20,21)
InChIKeySTQIHWGVCASGNI-UHFFFAOYSA-N
XLogP4.48
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of STQIHWGVCASGNI-UHFFFAOYSA-N?
The IUPAC name of STQIHWGVCASGNI-UHFFFAOYSA-N (CID 142495586) is 3-(1-benzofuran-3-yl)-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for STQIHWGVCASGNI-UHFFFAOYSA-N?
The canonical SMILES for STQIHWGVCASGNI-UHFFFAOYSA-N is O=C(CCc1coc2ccccc12)Nc1ncc(C(F)(F)F)s1.
What is the InChIKey of STQIHWGVCASGNI-UHFFFAOYSA-N?
The InChIKey is STQIHWGVCASGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)12-7-19-14(23-12)20-13(21)6-5-9-8-22-11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,19,20,21).
What are the key properties of STQIHWGVCASGNI-UHFFFAOYSA-N?
STQIHWGVCASGNI-UHFFFAOYSA-N has a molecular weight of 340.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for STQIHWGVCASGNI-UHFFFAOYSA-N is sourced from PubChem (CID 142495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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