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

C20H18ClNO2S — CID 46229937

IUPAC2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIInChI=1S/C20H18ClNO2S/c1-2-16(13-6-4-3-5-7-13)20-22-19(17(25-20)12-18(23)24)14-8-10-15(21)11-9-14/h3-11,16H,2,12H2,1H3,(H,23,24)
InChIKeyHDVJQXALBFFODC-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.63
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229937) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID46229937
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Name2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIInChI=1S/C20H18ClNO2S/c1-2-16(13-6-4-3-5-7-13)20-22-19(17(25-20)12-18(23)24)14-8-10-15(21)11-9-14/h3-11,16H,2,12H2,1H3,(H,23,24)
InChIKeyHDVJQXALBFFODC-UHFFFAOYSA-N
XLogP5.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid (CID 46229937) is 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid is CCC(c1ccccc1)c1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HDVJQXALBFFODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c1-2-16(13-6-4-3-5-7-13)20-22-19(17(25-20)12-18(23)24)14-8-10-15(21)11-9-14/h3-11,16H,2,12H2,1H3,(H,23,24).
What are the key properties of 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 371.89 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-(1-phenylpropyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).