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

C23H17ClN2O2S — CID 16660290

IUPAC2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S/c24-17-13-11-16(12-14-17)22-20(15-21(27)28)29-23(25-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2,(H,27,28)
InChIKeyDLFUUJGZDKWHQU-UHFFFAOYSA-N
MW420.92 g/mol
LogP6.56
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid (PubChem CID 16660290) has the molecular formula C23H17ClN2O2S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
PubChem CID16660290
Molecular FormulaC23H17ClN2O2S
Molecular Weight420.92 g/mol
Exact Mass420.07
IUPAC Name2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S/c24-17-13-11-16(12-14-17)22-20(15-21(27)28)29-23(25-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2,(H,27,28)
InChIKeyDLFUUJGZDKWHQU-UHFFFAOYSA-N
XLogP6.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid (CID 16660290) is 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is DLFUUJGZDKWHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S/c24-17-13-11-16(12-14-17)22-20(15-21(27)28)29-23(25-22)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15H2,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 420.92 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(N-phenylanilino)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 16660290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).