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

C24H17N3O4S — CID 162757088

IUPAC4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cn2c(C#N)cccc2=O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H17N3O4S/c1-14-23(32-21(26-14)13-27-18(12-25)6-3-7-22(27)29)17-5-2-4-15(10-17)16-8-9-19(24(30)31)20(28)11-16/h2-11,28H,13H2,1H3,(H,30,31)
InChIKeyRZVHSNNOFVLWQQ-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.27
Rot. Bonds5

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

4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757088) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757088
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC Name4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(Cn2c(C#N)cccc2=O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C24H17N3O4S/c1-14-23(32-21(26-14)13-27-18(12-25)6-3-7-22(27)29)17-5-2-4-15(10-17)16-8-9-19(24(30)31)20(28)11-16/h2-11,28H,13H2,1H3,(H,30,31)
InChIKeyRZVHSNNOFVLWQQ-UHFFFAOYSA-N
XLogP4.27
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20230348450, Example 150
CID 162757135
US20230348450, Example 105
CID 162757207
US20230348450, Example 139
CID 162757427
US20230348450, Example 9
CID 162757194
US20230348450, Example 320
CID 162757111
US20230348450, Example 312
CID 162757128
US20230348450, Example 292
CID 162757217
US20230348450, Example 104
CID 162757295
US20230348450, Example 317
CID 162757311
US20230348450, Example 257
CID 162757019
US20230348450, Example 81
CID 162757052
US20230348450, Example 101
CID 162757061

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757088) is 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(Cn2c(C#N)cccc2=O)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is RZVHSNNOFVLWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c1-14-23(32-21(26-14)13-27-18(12-25)6-3-7-22(27)29)17-5-2-4-15(10-17)16-8-9-19(24(30)31)20(28)11-16/h2-11,28H,13H2,1H3,(H,30,31).
What are the key properties of 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-cyano-6-oxo-1-pyridinyl)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).