(5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H13NO3S3 — CID 5372044

IUPAC(5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13NO3S3/c16-13-12(8-10-4-2-1-3-5-10)20-14(19)15(13)11-6-7-21(17,18)9-11/h1-5,8,11H,6-7,9H2/b12-8-
InChIKeyDFAPKTUAYLACDN-WQLSENKSSA-N
MW339.46 g/mol
LogP2.07
Rot. Bonds2

About (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5372044) has the molecular formula C14H13NO3S3 and a molecular weight of 339.46 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5372044
Molecular FormulaC14H13NO3S3
Molecular Weight339.46 g/mol
Exact Mass339.01
IUPAC Name(5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H13NO3S3/c16-13-12(8-10-4-2-1-3-5-10)20-14(19)15(13)11-6-7-21(17,18)9-11/h1-5,8,11H,6-7,9H2/b12-8-
InChIKeyDFAPKTUAYLACDN-WQLSENKSSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5372044) is (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DFAPKTUAYLACDN-WQLSENKSSA-N. The full InChI is InChI=1S/C14H13NO3S3/c16-13-12(8-10-4-2-1-3-5-10)20-14(19)15(13)11-6-7-21(17,18)9-11/h1-5,8,11H,6-7,9H2/b12-8-.
What are the key properties of (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.46 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5372044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).