3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H8ClFN2O3S2 — CID 2936518

IUPAC3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8ClFN2O3S2/c17-12-8-10(4-5-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H
InChIKeyRRTOBVPHPOCPJT-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.79
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2936518) has the molecular formula C16H8ClFN2O3S2 and a molecular weight of 394.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2936518
Molecular FormulaC16H8ClFN2O3S2
Molecular Weight394.84 g/mol
Exact Mass393.96
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H8ClFN2O3S2/c17-12-8-10(4-5-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H
InChIKeyRRTOBVPHPOCPJT-UHFFFAOYSA-N
XLogP4.79
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2936518) is 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RRTOBVPHPOCPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN2O3S2/c17-12-8-10(4-5-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.84 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2936518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).