2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C28H23FN4O4S2 — CID 121457714

IUPAC2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)c1
InChIInChI=1S/C28H23FN4O4S2/c1-2-17-4-3-5-19(12-17)23-14-20(8-11-24(23)29)26-21(13-18-6-9-22(10-7-18)39(30,36)37)15-33(32-26)28-31-25(16-38-28)27(34)35/h3-12,14-16H,2,13H2,1H3,(H,34,35)(H2,30,36,37)
InChIKeySIUPBMLRYIEUFI-UHFFFAOYSA-N
MW562.65 g/mol
LogP5.30
Rot. Bonds8

About 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457714) has the molecular formula C28H23FN4O4S2 and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457714
Molecular FormulaC28H23FN4O4S2
Molecular Weight562.65 g/mol
Exact Mass562.11
IUPAC Name2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)c1
InChIInChI=1S/C28H23FN4O4S2/c1-2-17-4-3-5-19(12-17)23-14-20(8-11-24(23)29)26-21(13-18-6-9-22(10-7-18)39(30,36)37)15-33(32-26)28-31-25(16-38-28)27(34)35/h3-12,14-16H,2,13H2,1H3,(H,34,35)(H2,30,36,37)
InChIKeySIUPBMLRYIEUFI-UHFFFAOYSA-N
XLogP5.30
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457714) is 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CCc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)c1.
What is the InChIKey of 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SIUPBMLRYIEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S2/c1-2-17-4-3-5-19(12-17)23-14-20(8-11-24(23)29)26-21(13-18-6-9-22(10-7-18)39(30,36)37)15-33(32-26)28-31-25(16-38-28)27(34)35/h3-12,14-16H,2,13H2,1H3,(H,34,35)(H2,30,36,37).
What are the key properties of 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-ethylphenyl)-4-fluorophenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).