4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

C23H15N5O2S — CID 135127906

IUPAC4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Nc2nc(-c3cccnc3)nc3ccccc23)nc1-c1ccccc1
InChIInChI=1S/C23H15N5O2S/c29-22(30)19-18(14-7-2-1-3-8-14)26-23(31-19)28-21-16-10-4-5-11-17(16)25-20(27-21)15-9-6-12-24-13-15/h1-13H,(H,29,30)(H,25,26,27,28)
InChIKeyVCOXFXLNOQCDIM-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.26
Rot. Bonds5

About 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 135127906) has the molecular formula C23H15N5O2S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID135127906
Molecular FormulaC23H15N5O2S
Molecular Weight425.47 g/mol
Exact Mass425.09
IUPAC Name4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Nc2nc(-c3cccnc3)nc3ccccc23)nc1-c1ccccc1
InChIInChI=1S/C23H15N5O2S/c29-22(30)19-18(14-7-2-1-3-8-14)26-23(31-19)28-21-16-10-4-5-11-17(16)25-20(27-21)15-9-6-12-24-13-15/h1-13H,(H,29,30)(H,25,26,27,28)
InChIKeyVCOXFXLNOQCDIM-UHFFFAOYSA-N
XLogP5.26
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid (CID 135127906) is 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Nc2nc(-c3cccnc3)nc3ccccc23)nc1-c1ccccc1.
What is the InChIKey of 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VCOXFXLNOQCDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O2S/c29-22(30)19-18(14-7-2-1-3-8-14)26-23(31-19)28-21-16-10-4-5-11-17(16)25-20(27-21)15-9-6-12-24-13-15/h1-13H,(H,29,30)(H,25,26,27,28).
What are the key properties of 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 425.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 135127906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).