2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid

C22H16FN3O2S — CID 16660287

IUPAC2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(N(c2ccccc2)c2cccnc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S/c23-16-10-8-15(9-11-16)21-19(13-20(27)28)29-22(25-21)26(17-5-2-1-3-6-17)18-7-4-12-24-14-18/h1-12,14H,13H2,(H,27,28)
InChIKeyHJWBQZDPEIWYMC-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.44
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid

2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660287) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660287
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(N(c2ccccc2)c2cccnc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S/c23-16-10-8-15(9-11-16)21-19(13-20(27)28)29-22(25-21)26(17-5-2-1-3-6-17)18-7-4-12-24-14-18/h1-12,14H,13H2,(H,27,28)
InChIKeyHJWBQZDPEIWYMC-UHFFFAOYSA-N
XLogP5.44
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid (CID 16660287) is 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(N(c2ccccc2)c2cccnc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HJWBQZDPEIWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-16-10-8-15(9-11-16)21-19(13-20(27)28)29-22(25-21)26(17-5-2-1-3-6-17)18-7-4-12-24-14-18/h1-12,14H,13H2,(H,27,28).
What are the key properties of 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-(N-pyridin-3-ylanilino)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).