2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one

C20H18BrN3O3S — CID 17176722

IUPAC2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)(C3SC(N)=NC3=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C20H18BrN3O3S/c1-10-3-4-11(2)12(7-10)9-24-15-6-5-13(21)8-14(15)20(27,18(24)26)16-17(25)23-19(22)28-16/h3-8,16,27H,9H2,1-2H3,(H2,22,23,25)
InChIKeyOAEWVQPAMNUEHR-UHFFFAOYSA-N
MW460.35 g/mol
LogP2.76
Rot. Bonds3

About 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one

2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one (PubChem CID 17176722) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one
PubChem CID17176722
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)(C3SC(N)=NC3=O)c3cc(Br)ccc32)c1
InChIInChI=1S/C20H18BrN3O3S/c1-10-3-4-11(2)12(7-10)9-24-15-6-5-13(21)8-14(15)20(27,18(24)26)16-17(25)23-19(22)28-16/h3-8,16,27H,9H2,1-2H3,(H2,22,23,25)
InChIKeyOAEWVQPAMNUEHR-UHFFFAOYSA-N
XLogP2.76
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-amino-5-[(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-2-oxoindol-3-yl]-1,3-thiazol-4-one
CID 27763046
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 3625359
(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 41145203
(5R)-2-amino-5-[(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one
CID 51575287
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3262825
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40878298
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878286
5-bromo-1-[(2,5-dimethylphenyl)methyl]indole-2,3-dione
CID 3591808
(5R)-2-amino-5-[(3R)-3-hydroxy-2-oxo-1-[(E)-3-phenylprop-2-enyl]indol-3-yl]-1,3-thiazol-4-one
CID 51465603
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
5-bromo-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-(1-oxo-1-phenylpropan-2-yl)indol-2-one
CID 3611880

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one (CID 17176722) is 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one is Cc1ccc(C)c(CN2C(=O)C(O)(C3SC(N)=NC3=O)c3cc(Br)ccc32)c1.
What is the InChIKey of 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one?
The InChIKey is OAEWVQPAMNUEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-10-3-4-11(2)12(7-10)9-24-15-6-5-13(21)8-14(15)20(27,18(24)26)16-17(25)23-19(22)28-16/h3-8,16,27H,9H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one?
2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one has a molecular weight of 460.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 17176722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).