(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one

C12H9BrN4O2S — CID 135924717

IUPAC(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one
SMILESC[C@H]1SC(/N=N/c2c(O)[nH]c3ccc(Br)cc23)=NC1=O
InChIInChI=1S/C12H9BrN4O2S/c1-5-10(18)15-12(20-5)17-16-9-7-4-6(13)2-3-8(7)14-11(9)19/h2-5,14,19H,1H3/b17-16+/t5-/m1/s1
InChIKeyLLQBKRZPMJVHSO-UMWPYBIZSA-N
MW353.20 g/mol
LogP3.74
Rot. Bonds1

About (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one

(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one (PubChem CID 135924717) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one
PubChem CID135924717
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one
SMILESC[C@H]1SC(/N=N/c2c(O)[nH]c3ccc(Br)cc23)=NC1=O
InChIInChI=1S/C12H9BrN4O2S/c1-5-10(18)15-12(20-5)17-16-9-7-4-6(13)2-3-8(7)14-11(9)19/h2-5,14,19H,1H3/b17-16+/t5-/m1/s1
InChIKeyLLQBKRZPMJVHSO-UMWPYBIZSA-N
XLogP3.74
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazol-4-one
CID 5263422
2-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxo-1,3-thiazol-5-yl]-N-(4-chlorophenyl)acetamide
CID 135707066
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 135922020
5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol
CID 137117422
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 135771220
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide
CID 135758839
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
5-bromo-3-[(3-nitrophenyl)diazenyl]-1H-indol-2-ol
CID 3902609
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
5-[2-hydroxy-3-(1H-imidazol-2-yldiazenyl)-1H-indol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 135778147

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one?
The IUPAC name of (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one (CID 135924717) is (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one.
What is the SMILES notation for (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one?
The canonical SMILES for (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one is C[C@H]1SC(/N=N/c2c(O)[nH]c3ccc(Br)cc23)=NC1=O.
What is the InChIKey of (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one?
The InChIKey is LLQBKRZPMJVHSO-UMWPYBIZSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c1-5-10(18)15-12(20-5)17-16-9-7-4-6(13)2-3-8(7)14-11(9)19/h2-5,14,19H,1H3/b17-16+/t5-/m1/s1.
What are the key properties of (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one?
(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one has a molecular weight of 353.20 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one is sourced from PubChem (CID 135924717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).