4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

C23H24N2O4S — CID 162757052

IUPAC4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H24N2O4S/c1-13-20(30-19(25-13)12-24-22(29)23(2,3)4)16-7-5-6-14(10-16)15-8-9-17(21(27)28)18(26)11-15/h5-11,26H,12H2,1-4H3,(H,24,29)(H,27,28)
InChIKeyNMRMOMAHMYZYQY-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.85
Rot. Bonds5

About 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757052) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757052
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H24N2O4S/c1-13-20(30-19(25-13)12-24-22(29)23(2,3)4)16-7-5-6-14(10-16)15-8-9-17(21(27)28)18(26)11-15/h5-11,26H,12H2,1-4H3,(H,24,29)(H,27,28)
InChIKeyNMRMOMAHMYZYQY-UHFFFAOYSA-N
XLogP4.85
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20230348450, Example 251
CID 162757020
US20230348450, Example 233
CID 162757054
US20230348450, Example 150
CID 162757135
US20230348450, Example 236
CID 162757167
US20230348450, Example 124
CID 162757171
US20230348450, Example 212
CID 162757191
US20230348450, Example 105
CID 162757207
US20230348450, Example 161
CID 162757227
US20230348450, Example 235
CID 162757308
US20230348450, Example 139
CID 162757427
US20230348450, Example 9
CID 162757194
US20230348450, Example 320
CID 162757111

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757052) is 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is NMRMOMAHMYZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-13-20(30-19(25-13)12-24-22(29)23(2,3)4)16-7-5-6-14(10-16)15-8-9-17(21(27)28)18(26)11-15/h5-11,26H,12H2,1-4H3,(H,24,29)(H,27,28).
What are the key properties of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).