1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione

C12H7ClFN3O2S — CID 80611312

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione
SMILESCc1cc(F)c2c(c1)C(=O)C(=O)N2Cc1nnc(Cl)s1
InChIInChI=1S/C12H7ClFN3O2S/c1-5-2-6-9(7(14)3-5)17(11(19)10(6)18)4-8-15-16-12(13)20-8/h2-3H,4H2,1H3
InChIKeyXIOCIISJLHLSGI-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.37
Rot. Bonds2

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione (PubChem CID 80611312) has the molecular formula C12H7ClFN3O2S and a molecular weight of 311.73 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione
PubChem CID80611312
Molecular FormulaC12H7ClFN3O2S
Molecular Weight311.73 g/mol
Exact Mass310.99
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione
SMILESCc1cc(F)c2c(c1)C(=O)C(=O)N2Cc1nnc(Cl)s1
InChIInChI=1S/C12H7ClFN3O2S/c1-5-2-6-9(7(14)3-5)17(11(19)10(6)18)4-8-15-16-12(13)20-8/h2-3H,4H2,1H3
InChIKeyXIOCIISJLHLSGI-UHFFFAOYSA-N
XLogP2.37
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione (CID 80611312) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione is Cc1cc(F)c2c(c1)C(=O)C(=O)N2Cc1nnc(Cl)s1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione?
The InChIKey is XIOCIISJLHLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O2S/c1-5-2-6-9(7(14)3-5)17(11(19)10(6)18)4-8-15-16-12(13)20-8/h2-3H,4H2,1H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione has a molecular weight of 311.73 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoro-5-methylindole-2,3-dione is sourced from PubChem (CID 80611312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).