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

C12H8Cl2N2O3S2 — CID 50873200

IUPAC(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)SC1=S
InChIInChI=1S/C12H8Cl2N2O3S2/c1-2-15-11(17)10(21-12(15)20)4-6-3-9(16(18)19)8(14)5-7(6)13/h3-5H,2H2,1H3/b10-4+
InChIKeyUIAARNUYBCJCKL-ONNFQVAWSA-N
MW363.25 g/mol
LogP4.12
Rot. Bonds3

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

(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873200) has the molecular formula C12H8Cl2N2O3S2 and a molecular weight of 363.25 g/mol. Its IUPAC name is (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50873200
Molecular FormulaC12H8Cl2N2O3S2
Molecular Weight363.25 g/mol
Exact Mass361.94
IUPAC Name(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)SC1=S
InChIInChI=1S/C12H8Cl2N2O3S2/c1-2-15-11(17)10(21-12(15)20)4-6-3-9(16(18)19)8(14)5-7(6)13/h3-5H,2H2,1H3/b10-4+
InChIKeyUIAARNUYBCJCKL-ONNFQVAWSA-N
XLogP4.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.12
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

(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
2-bromo-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2256467
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216258
(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870536
4-chloro-N-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126334692
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
(5E)-5-[(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19582417
(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361803
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226337
(5Z)-3-[(3-bromophenyl)methyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126209799
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873200) is (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)SC1=S.
What is the InChIKey of (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UIAARNUYBCJCKL-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3S2/c1-2-15-11(17)10(21-12(15)20)4-6-3-9(16(18)19)8(14)5-7(6)13/h3-5H,2H2,1H3/b10-4+.
What are the key properties of (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 363.25 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).