3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C15H14N4O5S2 — CID 167476584

IUPAC3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccn(C)n2)n1
InChIInChI=1S/C15H14N4O5S2/c1-19-6-5-11(17-19)14-16-13(8-25-14)26(22,23)18-10-4-3-9(15(20)21)7-12(10)24-2/h3-8,18H,1-2H3,(H,20,21)
InChIKeyLLANLZGRELIENI-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.05
Rot. Bonds6

About 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167476584) has the molecular formula C15H14N4O5S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167476584
Molecular FormulaC15H14N4O5S2
Molecular Weight394.43 g/mol
Exact Mass394.04
IUPAC Name3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccn(C)n2)n1
InChIInChI=1S/C15H14N4O5S2/c1-19-6-5-11(17-19)14-16-13(8-25-14)26(22,23)18-10-4-3-9(15(20)21)7-12(10)24-2/h3-8,18H,1-2H3,(H,20,21)
InChIKeyLLANLZGRELIENI-UHFFFAOYSA-N
XLogP2.05
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167476584) is 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccn(C)n2)n1.
What is the InChIKey of 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is LLANLZGRELIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S2/c1-19-6-5-11(17-19)14-16-13(8-25-14)26(22,23)18-10-4-3-9(15(20)21)7-12(10)24-2/h3-8,18H,1-2H3,(H,20,21).
What are the key properties of 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).