4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid

C19H15N3O6S — CID 135460563

IUPAC4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1.O=C(O)C(=O)O
InChIInChI=1S/C17H13N3O2S.C2H2O4/c1-9-15(17-18-12-4-2-3-5-14(12)23-17)16(20-19-9)11-7-6-10(21)8-13(11)22;3-1(4)2(5)6/h2-8,21-22H,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyRNEGEONYLLGMOS-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.23
Rot. Bonds2

About 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid

4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid (PubChem CID 135460563) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid
PubChem CID135460563
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1.O=C(O)C(=O)O
InChIInChI=1S/C17H13N3O2S.C2H2O4/c1-9-15(17-18-12-4-2-3-5-14(12)23-17)16(20-19-9)11-7-6-10(21)8-13(11)22;3-1(4)2(5)6/h2-8,21-22H,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyRNEGEONYLLGMOS-UHFFFAOYSA-N
XLogP3.23
TPSA156.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid (CID 135460563) is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid is Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid?
The InChIKey is RNEGEONYLLGMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S.C2H2O4/c1-9-15(17-18-12-4-2-3-5-14(12)23-17)16(20-19-9)11-7-6-10(21)8-13(11)22;3-1(4)2(5)6/h2-8,21-22H,1H3,(H,19,20);(H,3,4)(H,5,6).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid?
4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid has a molecular weight of 413.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid is sourced from PubChem (CID 135460563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).