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

C12H8N2O3S2 — CID 1354293

IUPAC(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O3S2/c15-11-10(19-12(18)13-11)6-2-4-8-3-1-5-9(7-8)14(16)17/h1-7H,(H,13,15,18)/b4-2+,10-6+
InChIKeyYARIHJDGSKPHDV-QKZJIALXSA-N
MW292.34 g/mol
LogP2.64
Rot. Bonds3

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

(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1354293) has the molecular formula C12H8N2O3S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1354293
Molecular FormulaC12H8N2O3S2
Molecular Weight292.34 g/mol
Exact Mass292.00
IUPAC Name(5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O3S2/c15-11-10(19-12(18)13-11)6-2-4-8-3-1-5-9(7-8)14(16)17/h1-7H,(H,13,15,18)/b4-2+,10-6+
InChIKeyYARIHJDGSKPHDV-QKZJIALXSA-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

(5Z)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377409
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5Z)-2-imino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 138376737
5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dithione
CID 23740115
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498452
(5Z)-5-[(E)-3-(2-bromo-5-phenylthiophen-3-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14113894
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1325999
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4303664
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1354293) is (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YARIHJDGSKPHDV-QKZJIALXSA-N. The full InChI is InChI=1S/C12H8N2O3S2/c15-11-10(19-12(18)13-11)6-2-4-8-3-1-5-9(7-8)14(16)17/h1-7H,(H,13,15,18)/b4-2+,10-6+.
What are the key properties of (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(E)-3-(3-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 (5E)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1354293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).