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

C13H13NOS2 — CID 2252231

IUPAC(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2C)SC1=S
InChIInChI=1S/C13H13NOS2/c1-3-14-12(15)11(17-13(14)16)8-10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3/b11-8+
InChIKeyNKWSOHAQDPNUGG-DHZHZOJOSA-N
MW263.39 g/mol
LogP3.22
Rot. Bonds2

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

(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2252231) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2252231
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2C)SC1=S
InChIInChI=1S/C13H13NOS2/c1-3-14-12(15)11(17-13(14)16)8-10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3/b11-8+
InChIKeyNKWSOHAQDPNUGG-DHZHZOJOSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.22
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

3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907258
(5Z)-3-ethyl-2-ethylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838722
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
N-[2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 2190244
(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 24542347
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629352
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344678

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2252231) is (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2C)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NKWSOHAQDPNUGG-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-3-14-12(15)11(17-13(14)16)8-10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 263.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2252231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).