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

C12H10N2O3S2 — CID 2635618

IUPAC(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2\SC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3S2/c1-2-8-4-3-7(5-9(8)14(16)17)6-10-11(15)13-12(18)19-10/h3-6H,2H2,1H3,(H,13,15,18)/b10-6-
InChIKeyAPQRZCDFNZPSNJ-POHAHGRESA-N
MW294.36 g/mol
LogP2.65
Rot. Bonds3

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

(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2635618) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2635618
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2\SC(=S)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3S2/c1-2-8-4-3-7(5-9(8)14(16)17)6-10-11(15)13-12(18)19-10/h3-6H,2H2,1H3,(H,13,15,18)/b10-6-
InChIKeyAPQRZCDFNZPSNJ-POHAHGRESA-N
XLogP2.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.65
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

5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
(5Z)-5-[(3-ethyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163576
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267912
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2635618) is (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2\SC(=S)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is APQRZCDFNZPSNJ-POHAHGRESA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-2-8-4-3-7(5-9(8)14(16)17)6-10-11(15)13-12(18)19-10/h3-6H,2H2,1H3,(H,13,15,18)/b10-6-.
What are the key properties of (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 294.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2635618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).