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

C13H8BrClN2O2S — CID 79764352

IUPAC5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione
SMILESCc1cc(Br)cc2c1N(Cc1cnc(Cl)s1)C(=O)C2=O
InChIInChI=1S/C13H8BrClN2O2S/c1-6-2-7(14)3-9-10(6)17(12(19)11(9)18)5-8-4-16-13(15)20-8/h2-4H,5H2,1H3
InChIKeyFKUQYUIXBHEUQR-UHFFFAOYSA-N
MW371.64 g/mol
LogP3.60
Rot. Bonds2

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

5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione (PubChem CID 79764352) has the molecular formula C13H8BrClN2O2S and a molecular weight of 371.64 g/mol. Its IUPAC name is 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione
PubChem CID79764352
Molecular FormulaC13H8BrClN2O2S
Molecular Weight371.64 g/mol
Exact Mass369.92
IUPAC Name5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione
SMILESCc1cc(Br)cc2c1N(Cc1cnc(Cl)s1)C(=O)C2=O
InChIInChI=1S/C13H8BrClN2O2S/c1-6-2-7(14)3-9-10(6)17(12(19)11(9)18)5-8-4-16-13(15)20-8/h2-4H,5H2,1H3
InChIKeyFKUQYUIXBHEUQR-UHFFFAOYSA-N
XLogP3.60
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione (CID 79764352) is 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione is Cc1cc(Br)cc2c1N(Cc1cnc(Cl)s1)C(=O)C2=O.
What is the InChIKey of 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione?
The InChIKey is FKUQYUIXBHEUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2S/c1-6-2-7(14)3-9-10(6)17(12(19)11(9)18)5-8-4-16-13(15)20-8/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione?
5-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione has a molecular weight of 371.64 g/mol, XLogP of 3.60, 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-chloro-1,3-thiazol-5-yl)methyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 79764352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).