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

C19H14FN5O3S — CID 162757075

IUPAC4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1cnn(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H14FN5O3S/c1-11-18(29-17(23-11)10-28-16-7-4-13(20)8-21-16)15-9-22-25(24-15)14-5-2-12(3-6-14)19(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyBGUKCBSNZGHFBV-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.51
Rot. Bonds6

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

4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid (PubChem CID 162757075) has the molecular formula C19H14FN5O3S and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid
PubChem CID162757075
Molecular FormulaC19H14FN5O3S
Molecular Weight411.42 g/mol
Exact Mass411.08
IUPAC Name4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1cnn(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H14FN5O3S/c1-11-18(29-17(23-11)10-28-16-7-4-13(20)8-21-16)15-9-22-25(24-15)14-5-2-12(3-6-14)19(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyBGUKCBSNZGHFBV-UHFFFAOYSA-N
XLogP3.51
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 18
CID 162757113
US20230348450, Example 131
CID 162757282
US20230348450, Example 17
CID 162757351
US20230348450, Example 21
CID 169320189
US20230348450, Example 20
CID 162757033
US20230348450, Example 65
CID 162757050
US20230348450, Example 56
CID 162757332
US20230348450, Example 69
CID 162757028
4-(2-Fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 66857113
2-Fluoro-4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
CID 162757319
US20230348450, Example 57
CID 162757393
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 4-pyrazol-1-ylbenzoate
CID 18283992

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid (CID 162757075) is 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid is Cc1nc(COc2ccc(F)cn2)sc1-c1cnn(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid?
The InChIKey is BGUKCBSNZGHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S/c1-11-18(29-17(23-11)10-28-16-7-4-13(20)8-21-16)15-9-22-25(24-15)14-5-2-12(3-6-14)19(26)27/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid?
4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid has a molecular weight of 411.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]triazol-2-yl]benzoic acid is sourced from PubChem (CID 162757075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).