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

C24H19ClN2O3S — CID 46230188

IUPAC2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccccn2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-30-18-11-7-15(8-12-18)22(19-4-2-3-13-26-19)24-27-23(20(31-24)14-21(28)29)16-5-9-17(25)10-6-16/h2-13,22H,14H2,1H3,(H,28,29)
InChIKeyVQLQSPXLCMPBHR-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.67
Rot. Bonds7

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

2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230188) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46230188
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccccn2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-30-18-11-7-15(8-12-18)22(19-4-2-3-13-26-19)24-27-23(20(31-24)14-21(28)29)16-5-9-17(25)10-6-16/h2-13,22H,14H2,1H3,(H,28,29)
InChIKeyVQLQSPXLCMPBHR-UHFFFAOYSA-N
XLogP5.67
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid (CID 46230188) is 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid is COc1ccc(C(c2ccccn2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is VQLQSPXLCMPBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-30-18-11-7-15(8-12-18)22(19-4-2-3-13-26-19)24-27-23(20(31-24)14-21(28)29)16-5-9-17(25)10-6-16/h2-13,22H,14H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 450.95 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).