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

C13H13NO3S4 — CID 5337156

IUPAC(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1\SC(=S)N(C2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H13NO3S4/c1-8-2-4-19-10(8)6-11-12(15)14(13(18)20-11)9-3-5-21(16,17)7-9/h2,4,6,9H,3,5,7H2,1H3/b11-6-
InChIKeyRTIDYNYOKYDRPP-WDZFZDKYSA-N
MW359.52 g/mol
LogP2.44
Rot. Bonds2

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5337156) has the molecular formula C13H13NO3S4 and a molecular weight of 359.52 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5337156
Molecular FormulaC13H13NO3S4
Molecular Weight359.52 g/mol
Exact Mass358.98
IUPAC Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1/C=C1\SC(=S)N(C2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C13H13NO3S4/c1-8-2-4-19-10(8)6-11-12(15)14(13(18)20-11)9-3-5-21(16,17)7-9/h2,4,6,9H,3,5,7H2,1H3/b11-6-
InChIKeyRTIDYNYOKYDRPP-WDZFZDKYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.44
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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Related Compounds

(5Z)-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 5916927
3-(1,1-Dioxidotetrahydro-3-thienyl)-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 5721301
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533001
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533026
(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-4-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanamide
CID 18592961
(5E)-3-(propan-2-yl)-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 5337203
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 7729982
(5Z)-3-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1256729
(Z)-3-allyl-5-((3-methylthiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 1352618
(E)-3-methyl-5-((3-methylthiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 1256727
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
CID 1318260
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(propan-2-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 1350366

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5337156) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccsc1/C=C1\SC(=S)N(C2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RTIDYNYOKYDRPP-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H13NO3S4/c1-8-2-4-19-10(8)6-11-12(15)14(13(18)20-11)9-3-5-21(16,17)7-9/h2,4,6,9H,3,5,7H2,1H3/b11-6-.
What are the key properties of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 359.52 g/mol, XLogP of 2.44, 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-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5337156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).