3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione

C18H12N2O4S2 — CID 22439821

IUPAC3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
SMILESC=C1C(=O)SC(=O)N1c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H12N2O4S2/c1-12-17(21)25-18(22)20(12)16-9-5-8-15-14(16)10-11-19(15)26(23,24)13-6-3-2-4-7-13/h2-11H,1H2
InChIKeyMRBVPAZTDYKPQZ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.59
Rot. Bonds3

About 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione

3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione (PubChem CID 22439821) has the molecular formula C18H12N2O4S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
PubChem CID22439821
Molecular FormulaC18H12N2O4S2
Molecular Weight384.44 g/mol
Exact Mass384.02
IUPAC Name3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
SMILESC=C1C(=O)SC(=O)N1c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H12N2O4S2/c1-12-17(21)25-18(22)20(12)16-9-5-8-15-14(16)10-11-19(15)26(23,24)13-6-3-2-4-7-13/h2-11H,1H2
InChIKeyMRBVPAZTDYKPQZ-UHFFFAOYSA-N
XLogP3.59
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
The IUPAC name of 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione (CID 22439821) is 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione is C=C1C(=O)SC(=O)N1c1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
The InChIKey is MRBVPAZTDYKPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S2/c1-12-17(21)25-18(22)20(12)16-9-5-8-15-14(16)10-11-19(15)26(23,24)13-6-3-2-4-7-13/h2-11H,1H2.
What are the key properties of 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione has a molecular weight of 384.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 22439821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).