(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NO4S3 — CID 2926049

IUPAC(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)o1
InChIInChI=1S/C13H13NO4S3/c1-8-2-3-10(18-8)6-11-12(15)14(13(19)20-11)9-4-5-21(16,17)7-9/h2-3,6,9H,4-5,7H2,1H3/b11-6-
InChIKeyFXBANHZGPICQGQ-WDZFZDKYSA-N
MW343.45 g/mol
LogP1.98
Rot. Bonds2

About (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2926049) has the molecular formula C13H13NO4S3 and a molecular weight of 343.45 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2926049
Molecular FormulaC13H13NO4S3
Molecular Weight343.45 g/mol
Exact Mass343.00
IUPAC Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)o1
InChIInChI=1S/C13H13NO4S3/c1-8-2-3-10(18-8)6-11-12(15)14(13(19)20-11)9-4-5-21(16,17)7-9/h2-3,6,9H,4-5,7H2,1H3/b11-6-
InChIKeyFXBANHZGPICQGQ-WDZFZDKYSA-N
XLogP1.98
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.98
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 (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2926049) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)o1.
What is the InChIKey of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FXBANHZGPICQGQ-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H13NO4S3/c1-8-2-3-10(18-8)6-11-12(15)14(13(19)20-11)9-4-5-21(16,17)7-9/h2-3,6,9H,4-5,7H2,1H3/b11-6-.
What are the key properties of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.45 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2926049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).