3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N2O4S3 — CID 4657952

IUPAC3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S3/c1-2-18-12-6-4-3-5-11(12)13(15(18)20)14-16(21)19(17(24)25-14)10-7-8-26(22,23)9-10/h3-6,10H,2,7-9H2,1H3
InChIKeyXUXMIZXWNUNSJQ-UHFFFAOYSA-N
MW408.53 g/mol
LogP1.81
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4657952) has the molecular formula C17H16N2O4S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4657952
Molecular FormulaC17H16N2O4S3
Molecular Weight408.53 g/mol
Exact Mass408.03
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21
InChIInChI=1S/C17H16N2O4S3/c1-2-18-12-6-4-3-5-11(12)13(15(18)20)14-16(21)19(17(24)25-14)10-7-8-26(22,23)9-10/h3-6,10H,2,7-9H2,1H3
InChIKeyXUXMIZXWNUNSJQ-UHFFFAOYSA-N
XLogP1.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4657952) is 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XUXMIZXWNUNSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S3/c1-2-18-12-6-4-3-5-11(12)13(15(18)20)14-16(21)19(17(24)25-14)10-7-8-26(22,23)9-10/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.53 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4657952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).