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

C14H12N2O3S2 — CID 2257287

IUPAC(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C14H12N2O3S2/c1-2-15-13(17)12(21-14(15)20)9-5-7-10-6-3-4-8-11(10)16(18)19/h3-9H,2H2,1H3/b7-5+,12-9+
InChIKeyTXJSFYCYKJAIGC-SWCFZJNMSA-N
MW320.39 g/mol
LogP3.37
Rot. Bonds4

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

(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2257287) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2257287
Molecular FormulaC14H12N2O3S2
Molecular Weight320.39 g/mol
Exact Mass320.03
IUPAC Name(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])SC1=S
InChIInChI=1S/C14H12N2O3S2/c1-2-15-13(17)12(21-14(15)20)9-5-7-10-6-3-4-8-11(10)16(18)19/h3-9H,2H2,1H3/b7-5+,12-9+
InChIKeyTXJSFYCYKJAIGC-SWCFZJNMSA-N
XLogP3.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.37
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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Related Compounds

3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420774
methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311888
3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846360
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
(5Z)-3-(2-methylphenyl)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836701
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 4320444
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369057
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2257287) is (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TXJSFYCYKJAIGC-SWCFZJNMSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-2-15-13(17)12(21-14(15)20)9-5-7-10-6-3-4-8-11(10)16(18)19/h3-9H,2H2,1H3/b7-5+,12-9+.
What are the key properties of (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 320.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2257287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).