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

C13H13NOS2 — CID 2889628

IUPAC3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cccc(C)c2)SC1=S
InChIInChI=1S/C13H13NOS2/c1-3-14-12(15)11(17-13(14)16)8-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3
InChIKeyKEZYBMHWZWKFKU-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.22
Rot. Bonds2

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

3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2889628) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2889628
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cccc(C)c2)SC1=S
InChIInChI=1S/C13H13NOS2/c1-3-14-12(15)11(17-13(14)16)8-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3
InChIKeyKEZYBMHWZWKFKU-UHFFFAOYSA-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

(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-ethyl-5-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1346761
(5Z)-5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47109141
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5Z)-3-ethyl-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335461
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344678
(5Z)-3-ethyl-5-[[3-(4-methoxyphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173295217
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5Z)-3-(4-ethylphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528040
3-ethyl-5-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889939
3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3107769
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6531905

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2889628) is 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cccc(C)c2)SC1=S.
What is the InChIKey of 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KEZYBMHWZWKFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c1-3-14-12(15)11(17-13(14)16)8-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[(3-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 3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2889628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).