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

C24H16FN3O2S — CID 16660133

IUPAC2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESN#Cc1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C24H16FN3O2S/c25-18-10-8-17(9-11-18)23-21(14-22(29)30)31-24(27-23)28(19-4-2-1-3-5-19)20-12-6-16(15-26)7-13-20/h1-13H,14H2,(H,29,30)
InChIKeyZSEFTYXIDLEBRK-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.92
Rot. Bonds6

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

2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660133) has the molecular formula C24H16FN3O2S and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660133
Molecular FormulaC24H16FN3O2S
Molecular Weight429.48 g/mol
Exact Mass429.09
IUPAC Name2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESN#Cc1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C24H16FN3O2S/c25-18-10-8-17(9-11-18)23-21(14-22(29)30)31-24(27-23)28(19-4-2-1-3-5-19)20-12-6-16(15-26)7-13-20/h1-13H,14H2,(H,29,30)
InChIKeyZSEFTYXIDLEBRK-UHFFFAOYSA-N
XLogP5.92
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 16660133) is 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is N#Cc1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZSEFTYXIDLEBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O2S/c25-18-10-8-17(9-11-18)23-21(14-22(29)30)31-24(27-23)28(19-4-2-1-3-5-19)20-12-6-16(15-26)7-13-20/h1-13H,14H2,(H,29,30).
What are the key properties of 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 429.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-(4-cyanophenyl)anilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).