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

C11H5ClFN3O2S — CID 80609214

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2nnc(Cl)s2)c2c(F)cccc21
InChIInChI=1S/C11H5ClFN3O2S/c12-11-15-14-7(19-11)4-16-8-5(9(17)10(16)18)2-1-3-6(8)13/h1-3H,4H2
InChIKeyOPURXWCUDNYHLT-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.06
Rot. Bonds2

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

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione (PubChem CID 80609214) has the molecular formula C11H5ClFN3O2S and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione
PubChem CID80609214
Molecular FormulaC11H5ClFN3O2S
Molecular Weight297.70 g/mol
Exact Mass296.98
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2nnc(Cl)s2)c2c(F)cccc21
InChIInChI=1S/C11H5ClFN3O2S/c12-11-15-14-7(19-11)4-16-8-5(9(17)10(16)18)2-1-3-6(8)13/h1-3H,4H2
InChIKeyOPURXWCUDNYHLT-UHFFFAOYSA-N
XLogP2.06
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.06
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 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione (CID 80609214) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione is O=C1C(=O)N(Cc2nnc(Cl)s2)c2c(F)cccc21.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione?
The InChIKey is OPURXWCUDNYHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3O2S/c12-11-15-14-7(19-11)4-16-8-5(9(17)10(16)18)2-1-3-6(8)13/h1-3H,4H2.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-fluoroindole-2,3-dione has a molecular weight of 297.70 g/mol, XLogP of 2.06, 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-fluoroindole-2,3-dione is sourced from PubChem (CID 80609214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).