2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid

C18H15FN2O3S — CID 58217528

IUPAC2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CC(=O)c2cccn2Cc2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN2O3S/c19-13-5-3-12(4-6-13)10-21-7-1-2-15(21)16(22)9-17-20-14(11-25-17)8-18(23)24/h1-7,11H,8-10H2,(H,23,24)
InChIKeySHUWUZQZFXFWAZ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 58217528) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID58217528
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CC(=O)c2cccn2Cc2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN2O3S/c19-13-5-3-12(4-6-13)10-21-7-1-2-15(21)16(22)9-17-20-14(11-25-17)8-18(23)24/h1-7,11H,8-10H2,(H,23,24)
InChIKeySHUWUZQZFXFWAZ-UHFFFAOYSA-N
XLogP3.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid (CID 58217528) is 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(CC(=O)c2cccn2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SHUWUZQZFXFWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c19-13-5-3-12(4-6-13)10-21-7-1-2-15(21)16(22)9-17-20-14(11-25-17)8-18(23)24/h1-7,11H,8-10H2,(H,23,24).
What are the key properties of 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 358.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 58217528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).