2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H12FN3O3S — CID 66643630

IUPAC2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(/C=C/c2c(-c3ccc(F)cn3)noc2C)sc1C(=O)O
InChIInChI=1S/C16H12FN3O3S/c1-8-15(16(21)22)24-13(19-8)6-4-11-9(2)23-20-14(11)12-5-3-10(17)7-18-12/h3-7H,1-2H3,(H,21,22)/b6-4+
InChIKeyNMKDSWYQKJQNAF-GQCTYLIASA-N
MW345.36 g/mol
LogP3.82
Rot. Bonds4

About 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 66643630) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID66643630
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Name2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(/C=C/c2c(-c3ccc(F)cn3)noc2C)sc1C(=O)O
InChIInChI=1S/C16H12FN3O3S/c1-8-15(16(21)22)24-13(19-8)6-4-11-9(2)23-20-14(11)12-5-3-10(17)7-18-12/h3-7H,1-2H3,(H,21,22)/b6-4+
InChIKeyNMKDSWYQKJQNAF-GQCTYLIASA-N
XLogP3.82
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 66643630) is 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(/C=C/c2c(-c3ccc(F)cn3)noc2C)sc1C(=O)O.
What is the InChIKey of 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NMKDSWYQKJQNAF-GQCTYLIASA-N. The full InChI is InChI=1S/C16H12FN3O3S/c1-8-15(16(21)22)24-13(19-8)6-4-11-9(2)23-20-14(11)12-5-3-10(17)7-18-12/h3-7H,1-2H3,(H,21,22)/b6-4+.
What are the key properties of 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 66643630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).