4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

C25H19N3O4S — CID 162757117

IUPAC4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cn2c(C)ccc(C#N)c2=O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H19N3O4S/c1-14-6-7-19(12-26)24(30)28(14)13-22-27-15(2)23(33-22)18-5-3-4-16(10-18)17-8-9-20(25(31)32)21(29)11-17/h3-11,29H,13H2,1-2H3,(H,31,32)
InChIKeyHUNUYGFQXOCYCA-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.58
Rot. Bonds5

About 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757117) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757117
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cn2c(C)ccc(C#N)c2=O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H19N3O4S/c1-14-6-7-19(12-26)24(30)28(14)13-22-27-15(2)23(33-22)18-5-3-4-16(10-18)17-8-9-20(25(31)32)21(29)11-17/h3-11,29H,13H2,1-2H3,(H,31,32)
InChIKeyHUNUYGFQXOCYCA-UHFFFAOYSA-N
XLogP4.58
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757117) is 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(Cn2c(C)ccc(C#N)c2=O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is HUNUYGFQXOCYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-14-6-7-19(12-26)24(30)28(14)13-22-27-15(2)23(33-22)18-5-3-4-16(10-18)17-8-9-20(25(31)32)21(29)11-17/h3-11,29H,13H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).