5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione

C13H9BrN2O2S — CID 5211997

IUPAC5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
SMILESCc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1
InChIInChI=1S/C13H9BrN2O2S/c1-7-15-9(6-19-7)5-16-11-3-2-8(14)4-10(11)12(17)13(16)18/h2-4,6H,5H2,1H3
InChIKeyXRSFAJNWGRRERK-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.94
Rot. Bonds2

About 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione

5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione (PubChem CID 5211997) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
PubChem CID5211997
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
SMILESCc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1
InChIInChI=1S/C13H9BrN2O2S/c1-7-15-9(6-19-7)5-16-11-3-2-8(14)4-10(11)12(17)13(16)18/h2-4,6H,5H2,1H3
InChIKeyXRSFAJNWGRRERK-UHFFFAOYSA-N
XLogP2.94
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CID 38916340
5-Bromo-1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indole-2,3-dione
CID 3690926
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-5-nitroindole-2,3-dione
CID 5219612
1-(2-(4-Methyl-5-thiazolyl)ethyl)-1H-indole-2,3-dione
CID 2057138
6-Fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 28782840
6-Fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
CID 28782856
5-Fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 28782860
5-Fluoro-1-(1,3-thiazol-4-ylmethyl)indole-2,3-dione
CID 28782872
4-[(6-Fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664472
4-[(5-Fluoro-2,3-dioxoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664477
5-Fluoro-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 61227933
7-Bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 61354627

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione (CID 5211997) is 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione is Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1.
What is the InChIKey of 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
The InChIKey is XRSFAJNWGRRERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c1-7-15-9(6-19-7)5-16-11-3-2-8(14)4-10(11)12(17)13(16)18/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione has a molecular weight of 337.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 5211997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).