5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione

C12H7BrClN3O2S — CID 61357113

IUPAC5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione
SMILESCc1cc(Br)cc2c1N(Cc1nnsc1Cl)C(=O)C2=O
InChIInChI=1S/C12H7BrClN3O2S/c1-5-2-6(13)3-7-9(5)17(12(19)10(7)18)4-8-11(14)20-16-15-8/h2-3H,4H2,1H3
InChIKeyNTRHKKVHEYRWAV-UHFFFAOYSA-N
MW372.63 g/mol
LogP2.99
Rot. Bonds2

About 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione

5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione (PubChem CID 61357113) has the molecular formula C12H7BrClN3O2S and a molecular weight of 372.63 g/mol. Its IUPAC name is 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione
PubChem CID61357113
Molecular FormulaC12H7BrClN3O2S
Molecular Weight372.63 g/mol
Exact Mass370.91
IUPAC Name5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione
SMILESCc1cc(Br)cc2c1N(Cc1nnsc1Cl)C(=O)C2=O
InChIInChI=1S/C12H7BrClN3O2S/c1-5-2-6(13)3-7-9(5)17(12(19)10(7)18)4-8-11(14)20-16-15-8/h2-3H,4H2,1H3
InChIKeyNTRHKKVHEYRWAV-UHFFFAOYSA-N
XLogP2.99
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione (CID 61357113) is 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione is Cc1cc(Br)cc2c1N(Cc1nnsc1Cl)C(=O)C2=O.
What is the InChIKey of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione?
The InChIKey is NTRHKKVHEYRWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2S/c1-5-2-6(13)3-7-9(5)17(12(19)10(7)18)4-8-11(14)20-16-15-8/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione?
5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione has a molecular weight of 372.63 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 61357113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).