2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid

C16H8F4N2O2S — CID 22049750

IUPAC2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2csc(-c3cnccc3C(F)(F)F)n2)ccc1F
InChIInChI=1S/C16H8F4N2O2S/c17-12-2-1-8(5-9(12)15(23)24)13-7-25-14(22-13)10-6-21-4-3-11(10)16(18,19)20/h1-7H,(H,23,24)
InChIKeyBLPNPGKAWSWHTP-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.73
Rot. Bonds3

About 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid

2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 22049750) has the molecular formula C16H8F4N2O2S and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID22049750
Molecular FormulaC16H8F4N2O2S
Molecular Weight368.31 g/mol
Exact Mass368.02
IUPAC Name2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2csc(-c3cnccc3C(F)(F)F)n2)ccc1F
InChIInChI=1S/C16H8F4N2O2S/c17-12-2-1-8(5-9(12)15(23)24)13-7-25-14(22-13)10-6-21-4-3-11(10)16(18,19)20/h1-7H,(H,23,24)
InChIKeyBLPNPGKAWSWHTP-UHFFFAOYSA-N
XLogP4.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid (CID 22049750) is 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cc(-c2csc(-c3cnccc3C(F)(F)F)n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is BLPNPGKAWSWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2O2S/c17-12-2-1-8(5-9(12)15(23)24)13-7-25-14(22-13)10-6-21-4-3-11(10)16(18,19)20/h1-7H,(H,23,24).
What are the key properties of 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid?
2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 368.31 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 22049750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).