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

C23H16ClNO3S — CID 46230091

IUPAC2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3S/c24-17-10-6-15(7-11-17)22-20(14-21(26)27)29-23(25-22)16-8-12-19(13-9-16)28-18-4-2-1-3-5-18/h1-13H,14H2,(H,26,27)
InChIKeyISRQTYUCKOQIQL-UHFFFAOYSA-N
MW421.91 g/mol
LogP6.55
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230091) has the molecular formula C23H16ClNO3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46230091
Molecular FormulaC23H16ClNO3S
Molecular Weight421.91 g/mol
Exact Mass421.05
IUPAC Name2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3S/c24-17-10-6-15(7-11-17)22-20(14-21(26)27)29-23(25-22)16-8-12-19(13-9-16)28-18-4-2-1-3-5-18/h1-13H,14H2,(H,26,27)
InChIKeyISRQTYUCKOQIQL-UHFFFAOYSA-N
XLogP6.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 56.55
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-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 46230091) is 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ISRQTYUCKOQIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3S/c24-17-10-6-15(7-11-17)22-20(14-21(26)27)29-23(25-22)16-8-12-19(13-9-16)28-18-4-2-1-3-5-18/h1-13H,14H2,(H,26,27).
What are the key properties of 2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 421.91 g/mol, XLogP of 6.55, 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-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).