4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid

C18H13N3O4S — CID 1280385

IUPAC4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(O)ccc(-c2n[nH]c(C(=O)O)c2-c2nc3ccccc3s2)c1O
InChIInChI=1S/C18H13N3O4S/c1-8-11(22)7-6-9(16(8)23)14-13(15(18(24)25)21-20-14)17-19-10-4-2-3-5-12(10)26-17/h2-7,22-23H,1H3,(H,20,21)(H,24,25)
InChIKeyXYJXIVSBKDRSQY-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.77
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid

4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 1280385) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID1280385
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(O)ccc(-c2n[nH]c(C(=O)O)c2-c2nc3ccccc3s2)c1O
InChIInChI=1S/C18H13N3O4S/c1-8-11(22)7-6-9(16(8)23)14-13(15(18(24)25)21-20-14)17-19-10-4-2-3-5-12(10)26-17/h2-7,22-23H,1H3,(H,20,21)(H,24,25)
InChIKeyXYJXIVSBKDRSQY-UHFFFAOYSA-N
XLogP3.77
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 1280385) is 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1c(O)ccc(-c2n[nH]c(C(=O)O)c2-c2nc3ccccc3s2)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is XYJXIVSBKDRSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-8-11(22)7-6-9(16(8)23)14-13(15(18(24)25)21-20-14)17-19-10-4-2-3-5-12(10)26-17/h2-7,22-23H,1H3,(H,20,21)(H,24,25).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid?
4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 367.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-(2,4-dihydroxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 1280385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).