2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid

C23H16Cl2N2O2S — CID 46230225

IUPAC2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2cccc(Cl)n2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl2N2O2S/c24-16-11-9-15(10-12-16)22-18(13-20(28)29)30-23(27-22)21(14-5-2-1-3-6-14)17-7-4-8-19(25)26-17/h1-12,21H,13H2,(H,28,29)
InChIKeyHGXFUGPKXLCJOZ-UHFFFAOYSA-N
MW455.37 g/mol
LogP6.32
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 46230225) has the molecular formula C23H16Cl2N2O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID46230225
Molecular FormulaC23H16Cl2N2O2S
Molecular Weight455.37 g/mol
Exact Mass454.03
IUPAC Name2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(C(c2ccccc2)c2cccc(Cl)n2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16Cl2N2O2S/c24-16-11-9-15(10-12-16)22-18(13-20(28)29)30-23(27-22)21(14-5-2-1-3-6-14)17-7-4-8-19(25)26-17/h1-12,21H,13H2,(H,28,29)
InChIKeyHGXFUGPKXLCJOZ-UHFFFAOYSA-N
XLogP6.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid (CID 46230225) is 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccccc2)c2cccc(Cl)n2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is HGXFUGPKXLCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2S/c24-16-11-9-15(10-12-16)22-18(13-20(28)29)30-23(27-22)21(14-5-2-1-3-6-14)17-7-4-8-19(25)26-17/h1-12,21H,13H2,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-2-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 455.37 g/mol, XLogP of 6.32, 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-[(6-chloro-2-pyridinyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46230225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).