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'}

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

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Related Compounds

3-[2-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-4-hydroxy-1,3-thiazol-5-yl]-5-methoxyindol-2-one
CID 155515174
3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one
CID 155816925
3-[4-hydroxy-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methylindol-2-one
CID 135505662
3-[2-(3-chloro-4-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]-5-methylindol-2-one
CID 1228580
3-[4-hydroxy-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-1,3-thiazol-5-yl]indol-2-one
CID 135424873
ethyl 2-[[5-(5-fluoro-2-oxoindol-3-yl)-4-hydroxy-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155520999
3-[2-(2,5-dimethylanilino)-4-hydroxy-1,3-thiazol-5-yl]-5-fluoroindol-2-one
CID 135834903
5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one
CID 137004552
3-[2-(3-chloro-4-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]-7-methylindol-2-one
CID 1310166
methyl 2-(3-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916420
3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one
CID 1222309
methyl 2-(4-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 80570836

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).