5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid

C20H13N3O2S2 — CID 75450965

IUPAC5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(/C=C/c2csc(-c3ccccn3)n2)sc1-c1ccccc1
InChIInChI=1S/C20H13N3O2S2/c24-20(25)17-18(13-6-2-1-3-7-13)27-16(23-17)10-9-14-12-26-19(22-14)15-8-4-5-11-21-15/h1-12H,(H,24,25)/b10-9+
InChIKeyVHOFNKQHKJSBOE-MDZDMXLPSA-N
MW391.48 g/mol
LogP5.20
Rot. Bonds5

About 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid

5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 75450965) has the molecular formula C20H13N3O2S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID75450965
Molecular FormulaC20H13N3O2S2
Molecular Weight391.48 g/mol
Exact Mass391.04
IUPAC Name5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(/C=C/c2csc(-c3ccccn3)n2)sc1-c1ccccc1
InChIInChI=1S/C20H13N3O2S2/c24-20(25)17-18(13-6-2-1-3-7-13)27-16(23-17)10-9-14-12-26-19(22-14)15-8-4-5-11-21-15/h1-12H,(H,24,25)/b10-9+
InChIKeyVHOFNKQHKJSBOE-MDZDMXLPSA-N
XLogP5.20
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 75450965) is 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(/C=C/c2csc(-c3ccccn3)n2)sc1-c1ccccc1.
What is the InChIKey of 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VHOFNKQHKJSBOE-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H13N3O2S2/c24-20(25)17-18(13-6-2-1-3-7-13)27-16(23-17)10-9-14-12-26-19(22-14)15-8-4-5-11-21-15/h1-12H,(H,24,25)/b10-9+.
What are the key properties of 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid?
5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 391.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 75450965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).