4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid

C14H9N3O2S — CID 81173856

IUPAC4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccncn2)nc1-c1ccccc1
InChIInChI=1S/C14H9N3O2S/c18-14(19)12-11(9-4-2-1-3-5-9)17-13(20-12)10-6-7-15-8-16-10/h1-8H,(H,18,19)
InChIKeyKRHCQJIUXWANED-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.97
Rot. Bonds3

About 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid

4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 81173856) has the molecular formula C14H9N3O2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID81173856
Molecular FormulaC14H9N3O2S
Molecular Weight283.31 g/mol
Exact Mass283.04
IUPAC Name4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccncn2)nc1-c1ccccc1
InChIInChI=1S/C14H9N3O2S/c18-14(19)12-11(9-4-2-1-3-5-9)17-13(20-12)10-6-7-15-8-16-10/h1-8H,(H,18,19)
InChIKeyKRHCQJIUXWANED-UHFFFAOYSA-N
XLogP2.97
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid (CID 81173856) is 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2ccncn2)nc1-c1ccccc1.
What is the InChIKey of 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KRHCQJIUXWANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S/c18-14(19)12-11(9-4-2-1-3-5-9)17-13(20-12)10-6-7-15-8-16-10/h1-8H,(H,18,19).
What are the key properties of 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81173856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).