2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C28H24N4O6S2 — CID 121457817

IUPAC2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C28H24N4O6S2/c1-37-22-6-2-4-19(13-22)16-38-23-7-3-5-20(14-23)26-21(12-18-8-10-24(11-9-18)40(29,35)36)15-32(31-26)28-30-25(17-39-28)27(33)34/h2-11,13-15,17H,12,16H2,1H3,(H,33,34)(H2,29,35,36)
InChIKeyXLKULYWBXICOOH-UHFFFAOYSA-N
MW576.66 g/mol
LogP4.52
Rot. Bonds10

About 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457817) has the molecular formula C28H24N4O6S2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457817
Molecular FormulaC28H24N4O6S2
Molecular Weight576.66 g/mol
Exact Mass576.11
IUPAC Name2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C28H24N4O6S2/c1-37-22-6-2-4-19(13-22)16-38-23-7-3-5-20(14-23)26-21(12-18-8-10-24(11-9-18)40(29,35)36)15-32(31-26)28-30-25(17-39-28)27(33)34/h2-11,13-15,17H,12,16H2,1H3,(H,33,34)(H2,29,35,36)
InChIKeyXLKULYWBXICOOH-UHFFFAOYSA-N
XLogP4.52
TPSA146.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457817) is 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1cccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)c1.
What is the InChIKey of 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XLKULYWBXICOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S2/c1-37-22-6-2-4-19(13-22)16-38-23-7-3-5-20(14-23)26-21(12-18-8-10-24(11-9-18)40(29,35)36)15-32(31-26)28-30-25(17-39-28)27(33)34/h2-11,13-15,17H,12,16H2,1H3,(H,33,34)(H2,29,35,36).
What are the key properties of 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 576.66 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(3-methoxyphenyl)methoxy]phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).