(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H8N2O3S2 — CID 1377409

IUPAC(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O3S2/c15-11-10(19-12(18)13-11)3-1-2-8-4-6-9(7-5-8)14(16)17/h1-7H,(H,13,15,18)/b2-1+,10-3-
InChIKeyGRHQEUZTGAMGES-BNHHILBFSA-N
MW292.34 g/mol
LogP2.64
Rot. Bonds3

About (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1377409) has the molecular formula C12H8N2O3S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1377409
Molecular FormulaC12H8N2O3S2
Molecular Weight292.34 g/mol
Exact Mass292.00
IUPAC Name(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O3S2/c15-11-10(19-12(18)13-11)3-1-2-8-4-6-9(7-5-8)14(16)17/h1-7H,(H,13,15,18)/b2-1+,10-3-
InChIKeyGRHQEUZTGAMGES-BNHHILBFSA-N
XLogP2.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354293
5-[3-(4-nitrophenyl)prop-2-enylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2879741
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
4-nitro-N-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6382848
4-nitro-N-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6085098
(5Z)-5-[(4-nitrophenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7454864
(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 138376737
4-[(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6200965
5-[3-(5-methylfuran-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4059638
(5Z)-5-[(E)-3-(2-chlorothiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14113873
6-[5-[3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 57368014

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1377409) is (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GRHQEUZTGAMGES-BNHHILBFSA-N. The full InChI is InChI=1S/C12H8N2O3S2/c15-11-10(19-12(18)13-11)3-1-2-8-4-6-9(7-5-8)14(16)17/h1-7H,(H,13,15,18)/b2-1+,10-3-.
What are the key properties of (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 292.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1377409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).