5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione

C11H5ClN2O2S2 — CID 79336516

IUPAC5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nccs3)c(Cl)cc2C1=O
InChIInChI=1S/C11H5ClN2O2S2/c12-6-3-5-7(14-10(16)9(5)15)4-8(6)18-11-13-1-2-17-11/h1-4H,(H,14,15,16)
InChIKeyDXSQDGRSDQLYNO-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.08
Rot. Bonds2

About 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione

5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione (PubChem CID 79336516) has the molecular formula C11H5ClN2O2S2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione
PubChem CID79336516
Molecular FormulaC11H5ClN2O2S2
Molecular Weight296.76 g/mol
Exact Mass295.95
IUPAC Name5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nccs3)c(Cl)cc2C1=O
InChIInChI=1S/C11H5ClN2O2S2/c12-6-3-5-7(14-10(16)9(5)15)4-8(6)18-11-13-1-2-17-11/h1-4H,(H,14,15,16)
InChIKeyDXSQDGRSDQLYNO-UHFFFAOYSA-N
XLogP3.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione (CID 79336516) is 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione is O=C1Nc2cc(Sc3nccs3)c(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
The InChIKey is DXSQDGRSDQLYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN2O2S2/c12-6-3-5-7(14-10(16)9(5)15)4-8(6)18-11-13-1-2-17-11/h1-4H,(H,14,15,16).
What are the key properties of 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione?
5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione has a molecular weight of 296.76 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1,3-thiazol-2-ylsulfanyl)-1H-indole-2,3-dione is sourced from PubChem (CID 79336516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).