2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid

C24H20N2O2S — CID 71188401

IUPAC2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1
InChIInChI=1S/C24H20N2O2S/c1-17-12-14-18(15-13-17)23-21(16-22(27)28)29-24(25-23)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,27,28)
InChIKeyZGVKTUUKEWOUMR-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.22
Rot. Bonds6

About 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid

2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid (PubChem CID 71188401) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
PubChem CID71188401
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
SMILESCc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1
InChIInChI=1S/C24H20N2O2S/c1-17-12-14-18(15-13-17)23-21(16-22(27)28)29-24(25-23)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,27,28)
InChIKeyZGVKTUUKEWOUMR-UHFFFAOYSA-N
XLogP6.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid (CID 71188401) is 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid is Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZGVKTUUKEWOUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-17-12-14-18(15-13-17)23-21(16-22(27)28)29-24(25-23)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 400.50 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 71188401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).