methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate

C20H15N3O6S — CID 155810758

IUPACmethyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2nc(O)c(C3=c4cc(OC)ccc4=NC3=O)s2)ccc1O
InChIInChI=1S/C20H15N3O6S/c1-28-10-4-5-13-11(8-10)15(17(25)22-13)16-18(26)23-20(30-16)21-9-3-6-14(24)12(7-9)19(27)29-2/h3-8,24,26H,1-2H3,(H,21,23)
InChIKeyWXCJQWVJHQCZCK-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.45
Rot. Bonds5

About methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate

methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 155810758) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID155810758
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Namemethyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2nc(O)c(C3=c4cc(OC)ccc4=NC3=O)s2)ccc1O
InChIInChI=1S/C20H15N3O6S/c1-28-10-4-5-13-11(8-10)15(17(25)22-13)16-18(26)23-20(30-16)21-9-3-6-14(24)12(7-9)19(27)29-2/h3-8,24,26H,1-2H3,(H,21,23)
InChIKeyWXCJQWVJHQCZCK-UHFFFAOYSA-N
XLogP1.45
TPSA130.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate (CID 155810758) is methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1cc(Nc2nc(O)c(C3=c4cc(OC)ccc4=NC3=O)s2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is WXCJQWVJHQCZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c1-28-10-4-5-13-11(8-10)15(17(25)22-13)16-18(26)23-20(30-16)21-9-3-6-14(24)12(7-9)19(27)29-2/h3-8,24,26H,1-2H3,(H,21,23).
What are the key properties of methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 425.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[[4-hydroxy-5-(5-methoxy-2-oxoindol-3-yl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 155810758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).