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

C21H18N4O5S2 — CID 164613532

IUPAC2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H18N4O5S2/c1-30-16-4-2-3-14(10-16)19-15(9-13-5-7-17(8-6-13)32(22,28)29)11-25(24-19)21-23-18(12-31-21)20(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,28,29)
InChIKeyOACWOGIHPHGQQB-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.94
Rot. Bonds7

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

2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164613532) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID164613532
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Name2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H18N4O5S2/c1-30-16-4-2-3-14(10-16)19-15(9-13-5-7-17(8-6-13)32(22,28)29)11-25(24-19)21-23-18(12-31-21)20(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,28,29)
InChIKeyOACWOGIHPHGQQB-UHFFFAOYSA-N
XLogP2.94
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 164613532) is 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1cccc(-c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OACWOGIHPHGQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-30-16-4-2-3-14(10-16)19-15(9-13-5-7-17(8-6-13)32(22,28)29)11-25(24-19)21-23-18(12-31-21)20(26)27/h2-8,10-12H,9H2,1H3,(H,26,27)(H2,22,28,29).
What are the key properties of 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164613532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).