(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C11H6N2O5S2 — CID 1349962

IUPAC(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H6N2O5S2/c14-10-9(20-11(19)12-10)2-5-1-7-8(18-4-17-7)3-6(5)13(15)16/h1-3H,4H2,(H,12,14,19)/b9-2-
InChIKeyUEWFSZGHGXQRQB-MBXJOHMKSA-N
MW310.31 g/mol
LogP1.81
Rot. Bonds2

About (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1349962) has the molecular formula C11H6N2O5S2 and a molecular weight of 310.31 g/mol. Its IUPAC name is (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1349962
Molecular FormulaC11H6N2O5S2
Molecular Weight310.31 g/mol
Exact Mass309.97
IUPAC Name(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H6N2O5S2/c14-10-9(20-11(19)12-10)2-5-1-7-8(18-4-17-7)3-6(5)13(15)16/h1-3H,4H2,(H,12,14,19)/b9-2-
InChIKeyUEWFSZGHGXQRQB-MBXJOHMKSA-N
XLogP1.81
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)imino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135504910
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870227
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
3-methyl-2-methylimino-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 1239094
1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 873307
(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545307
(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2635618
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844824
N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126353905
3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1284932
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126355936
[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 5349330

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1349962) is (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UEWFSZGHGXQRQB-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H6N2O5S2/c14-10-9(20-11(19)12-10)2-5-1-7-8(18-4-17-7)3-6(5)13(15)16/h1-3H,4H2,(H,12,14,19)/b9-2-.
What are the key properties of (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 310.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1349962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).