3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid

C19H14F2N2O3S — CID 46948120

IUPAC3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESCC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C19H14F2N2O3S/c1-10(24)22-17(12-5-6-14(20)15(21)8-12)18-23-16(9-27-18)11-3-2-4-13(7-11)19(25)26/h2-9,17H,1H3,(H,22,24)(H,25,26)
InChIKeyGAPRQIKDVHSYKU-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.01
Rot. Bonds5

About 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid

3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 46948120) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID46948120
Molecular FormulaC19H14F2N2O3S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESCC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C19H14F2N2O3S/c1-10(24)22-17(12-5-6-14(20)15(21)8-12)18-23-16(9-27-18)11-3-2-4-13(7-11)19(25)26/h2-9,17H,1H3,(H,22,24)(H,25,26)
InChIKeyGAPRQIKDVHSYKU-UHFFFAOYSA-N
XLogP4.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid (CID 46948120) is 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid is CC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is GAPRQIKDVHSYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c1-10(24)22-17(12-5-6-14(20)15(21)8-12)18-23-16(9-27-18)11-3-2-4-13(7-11)19(25)26/h2-9,17H,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 388.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[acetamido-(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 46948120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).