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

C12H9Cl2NOS2 — CID 2262951

IUPAC(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(Cl)c2Cl)SC1=S
InChIInChI=1S/C12H9Cl2NOS2/c1-2-15-11(16)9(18-12(15)17)6-7-4-3-5-8(13)10(7)14/h3-6H,2H2,1H3/b9-6+
InChIKeyVXQCGFYXORIKSM-RMKNXTFCSA-N
MW318.25 g/mol
LogP4.21
Rot. Bonds2

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

(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2262951) has the molecular formula C12H9Cl2NOS2 and a molecular weight of 318.25 g/mol. Its IUPAC name is (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2262951
Molecular FormulaC12H9Cl2NOS2
Molecular Weight318.25 g/mol
Exact Mass316.95
IUPAC Name(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(Cl)c2Cl)SC1=S
InChIInChI=1S/C12H9Cl2NOS2/c1-2-15-11(16)9(18-12(15)17)6-7-4-3-5-8(13)10(7)14/h3-6H,2H2,1H3/b9-6+
InChIKeyVXQCGFYXORIKSM-RMKNXTFCSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2190688
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17470474
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
(5Z)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564696
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629347
N-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2190244
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2262951) is (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc(Cl)c2Cl)SC1=S.
What is the InChIKey of (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VXQCGFYXORIKSM-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9Cl2NOS2/c1-2-15-11(16)9(18-12(15)17)6-7-4-3-5-8(13)10(7)14/h3-6H,2H2,1H3/b9-6+.
What are the key properties of (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 318.25 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).