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

C11H5Cl2N3O2S — CID 80609551

IUPAC6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2nnc(Cl)s2)c2cc(Cl)ccc21
InChIInChI=1S/C11H5Cl2N3O2S/c12-5-1-2-6-7(3-5)16(10(18)9(6)17)4-8-14-15-11(13)19-8/h1-3H,4H2
InChIKeyPGJCHVUZQVBYPM-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.57
Rot. Bonds2

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

6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione (PubChem CID 80609551) has the molecular formula C11H5Cl2N3O2S and a molecular weight of 314.15 g/mol. Its IUPAC name is 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione
PubChem CID80609551
Molecular FormulaC11H5Cl2N3O2S
Molecular Weight314.15 g/mol
Exact Mass312.95
IUPAC Name6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2nnc(Cl)s2)c2cc(Cl)ccc21
InChIInChI=1S/C11H5Cl2N3O2S/c12-5-1-2-6-7(3-5)16(10(18)9(6)17)4-8-14-15-11(13)19-8/h1-3H,4H2
InChIKeyPGJCHVUZQVBYPM-UHFFFAOYSA-N
XLogP2.57
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.57
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 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione?
The IUPAC name of 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione (CID 80609551) is 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione?
The canonical SMILES for 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione is O=C1C(=O)N(Cc2nnc(Cl)s2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione?
The InChIKey is PGJCHVUZQVBYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O2S/c12-5-1-2-6-7(3-5)16(10(18)9(6)17)4-8-14-15-11(13)19-8/h1-3H,4H2.
What are the key properties of 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione?
6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione has a molecular weight of 314.15 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 80609551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).