acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H16N2O7S3 — CID 75095033

IUPACacetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)O.O=C1C(=Cc2ccccc2[N+](=O)[O-])SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H12N2O5S3.C2H4O2/c17-13-12(7-9-3-1-2-4-11(9)16(18)19)23-14(22)15(13)10-5-6-24(20,21)8-10;1-2(3)4/h1-4,7,10H,5-6,8H2;1H3,(H,3,4)
InChIKeyFMNLJYOKGIPDFP-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.07
Rot. Bonds3

About acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 75095033) has the molecular formula C16H16N2O7S3 and a molecular weight of 444.51 g/mol. Its IUPAC name is acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Nameacetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID75095033
Molecular FormulaC16H16N2O7S3
Molecular Weight444.51 g/mol
Exact Mass444.01
IUPAC Nameacetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)O.O=C1C(=Cc2ccccc2[N+](=O)[O-])SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H12N2O5S3.C2H4O2/c17-13-12(7-9-3-1-2-4-11(9)16(18)19)23-14(22)15(13)10-5-6-24(20,21)8-10;1-2(3)4/h1-4,7,10H,5-6,8H2;1H3,(H,3,4)
InChIKeyFMNLJYOKGIPDFP-UHFFFAOYSA-N
XLogP2.07
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 75095033) is acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)O.O=C1C(=Cc2ccccc2[N+](=O)[O-])SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FMNLJYOKGIPDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S3.C2H4O2/c17-13-12(7-9-3-1-2-4-11(9)16(18)19)23-14(22)15(13)10-5-6-24(20,21)8-10;1-2(3)4/h1-4,7,10H,5-6,8H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.51 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(1,1-dioxothiolan-3-yl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 75095033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).