5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione

C11H4Cl2FN3O2S — CID 80611185

IUPAC5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2nnc(Cl)s2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H4Cl2FN3O2S/c12-5-1-4-7(2-6(5)14)17(10(19)9(4)18)3-8-15-16-11(13)20-8/h1-2H,3H2
InChIKeyJNTNMCSBSMAXFM-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.71
Rot. Bonds2

About 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione

5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione (PubChem CID 80611185) has the molecular formula C11H4Cl2FN3O2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione
PubChem CID80611185
Molecular FormulaC11H4Cl2FN3O2S
Molecular Weight332.14 g/mol
Exact Mass330.94
IUPAC Name5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2nnc(Cl)s2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H4Cl2FN3O2S/c12-5-1-4-7(2-6(5)14)17(10(19)9(4)18)3-8-15-16-11(13)20-8/h1-2H,3H2
InChIKeyJNTNMCSBSMAXFM-UHFFFAOYSA-N
XLogP2.71
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.71
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-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione (CID 80611185) is 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione is O=C1C(=O)N(Cc2nnc(Cl)s2)c2cc(F)c(Cl)cc21.
What is the InChIKey of 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione?
The InChIKey is JNTNMCSBSMAXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2FN3O2S/c12-5-1-4-7(2-6(5)14)17(10(19)9(4)18)3-8-15-16-11(13)20-8/h1-2H,3H2.
What are the key properties of 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione?
5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione has a molecular weight of 332.14 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 80611185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).