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

C18H12N2O5S2 — CID 2939296

IUPAC5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1C=C1SC(=S)N(c3ccc([N+](=O)[O-])cc3)C1=O)OCO2
InChIInChI=1S/C18H12N2O5S2/c1-10-6-14-15(25-9-24-14)7-11(10)8-16-17(21)19(18(26)27-16)12-2-4-13(5-3-12)20(22)23/h2-8H,9H2,1H3
InChIKeyMNKNDLSINKDNAF-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.04
Rot. Bonds3

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

5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2939296) has the molecular formula C18H12N2O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2939296
Molecular FormulaC18H12N2O5S2
Molecular Weight400.44 g/mol
Exact Mass400.02
IUPAC Name5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc2c(cc1C=C1SC(=S)N(c3ccc([N+](=O)[O-])cc3)C1=O)OCO2
InChIInChI=1S/C18H12N2O5S2/c1-10-6-14-15(25-9-24-14)7-11(10)8-16-17(21)19(18(26)27-16)12-2-4-13(5-3-12)20(22)23/h2-8H,9H2,1H3
InChIKeyMNKNDLSINKDNAF-UHFFFAOYSA-N
XLogP4.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
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

(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1284932
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3697934
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353957
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650363
5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2866084
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1259691
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18774029
(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870168
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1203684
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350735
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2939296) is 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc2c(cc1C=C1SC(=S)N(c3ccc([N+](=O)[O-])cc3)C1=O)OCO2.
What is the InChIKey of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MNKNDLSINKDNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5S2/c1-10-6-14-15(25-9-24-14)7-11(10)8-16-17(21)19(18(26)27-16)12-2-4-13(5-3-12)20(22)23/h2-8H,9H2,1H3.
What are the key properties of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.44 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2939296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).