[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

C21H20BrN3O2S — CID 122330091

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C21H20BrN3O2S/c1-14-18(13-23-25(14)16-6-4-3-5-7-16)20(26)24-10-11-28-21(24)17-12-15(22)8-9-19(17)27-2/h3-9,12-13,21H,10-11H2,1-2H3
InChIKeyOZGVLBJTBCXHKX-UHFFFAOYSA-N
MW458.38 g/mol
LogP4.84
Rot. Bonds4

About [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 122330091) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID122330091
Molecular FormulaC21H20BrN3O2S
Molecular Weight458.38 g/mol
Exact Mass457.05
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCOc1ccc(Br)cc1C1SCCN1C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C21H20BrN3O2S/c1-14-18(13-23-25(14)16-6-4-3-5-7-16)20(26)24-10-11-28-21(24)17-12-15(22)8-9-19(17)27-2/h3-9,12-13,21H,10-11H2,1-2H3
InChIKeyOZGVLBJTBCXHKX-UHFFFAOYSA-N
XLogP4.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 122330091) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is COc1ccc(Br)cc1C1SCCN1C(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is OZGVLBJTBCXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-14-18(13-23-25(14)16-6-4-3-5-7-16)20(26)24-10-11-28-21(24)17-12-15(22)8-9-19(17)27-2/h3-9,12-13,21H,10-11H2,1-2H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 458.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 122330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).