5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione

C12H7BrN2O2S2 — CID 79336320

IUPAC5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1csc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n1
InChIInChI=1S/C12H7BrN2O2S2/c1-5-4-18-12(14-5)19-9-3-8-6(2-7(9)13)10(16)11(17)15-8/h2-4H,1H3,(H,15,16,17)
InChIKeyRCZYQLUWLOMRKC-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.50
Rot. Bonds2

About 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione

5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione (PubChem CID 79336320) has the molecular formula C12H7BrN2O2S2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
PubChem CID79336320
Molecular FormulaC12H7BrN2O2S2
Molecular Weight355.24 g/mol
Exact Mass353.91
IUPAC Name5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione
SMILESCc1csc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n1
InChIInChI=1S/C12H7BrN2O2S2/c1-5-4-18-12(14-5)19-9-3-8-6(2-7(9)13)10(16)11(17)15-8/h2-4H,1H3,(H,15,16,17)
InChIKeyRCZYQLUWLOMRKC-UHFFFAOYSA-N
XLogP3.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione (CID 79336320) is 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione is Cc1csc(Sc2cc3c(cc2Br)C(=O)C(=O)N3)n1.
What is the InChIKey of 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
The InChIKey is RCZYQLUWLOMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S2/c1-5-4-18-12(14-5)19-9-3-8-6(2-7(9)13)10(16)11(17)15-8/h2-4H,1H3,(H,15,16,17).
What are the key properties of 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione?
5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione has a molecular weight of 355.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1H-indole-2,3-dione is sourced from PubChem (CID 79336320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).