2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C22H19N3O3S — CID 162757322

IUPAC2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2ccn(C)n2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H19N3O3S/c1-13-21(29-20(23-13)12-17-8-9-25(2)24-17)16-5-3-4-14(10-16)15-6-7-18(22(27)28)19(26)11-15/h3-11,26H,12H2,1-2H3,(H,27,28)
InChIKeyVHIRMMQNAHUHHW-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.51
Rot. Bonds5

About 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757322) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757322
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(Cc2ccn(C)n2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H19N3O3S/c1-13-21(29-20(23-13)12-17-8-9-25(2)24-17)16-5-3-4-14(10-16)15-6-7-18(22(27)28)19(26)11-15/h3-11,26H,12H2,1-2H3,(H,27,28)
InChIKeyVHIRMMQNAHUHHW-UHFFFAOYSA-N
XLogP4.51
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757322) is 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(Cc2ccn(C)n2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is VHIRMMQNAHUHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-21(29-20(23-13)12-17-8-9-25(2)24-17)16-5-3-4-14(10-16)15-6-7-18(22(27)28)19(26)11-15/h3-11,26H,12H2,1-2H3,(H,27,28).
What are the key properties of 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 405.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[4-methyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).