(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H13NOS3 — CID 50873652

IUPAC(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2sccc2C)SC1=S
InChIInChI=1S/C12H13NOS3/c1-3-5-13-11(14)10(17-12(13)15)7-9-8(2)4-6-16-9/h4,6-7H,3,5H2,1-2H3/b10-7+
InChIKeyPLVQKZDCNDFBIW-JXMROGBWSA-N
MW283.44 g/mol
LogP3.67
Rot. Bonds3

About (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873652) has the molecular formula C12H13NOS3 and a molecular weight of 283.44 g/mol. Its IUPAC name is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50873652
Molecular FormulaC12H13NOS3
Molecular Weight283.44 g/mol
Exact Mass283.02
IUPAC Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2sccc2C)SC1=S
InChIInChI=1S/C12H13NOS3/c1-3-5-13-11(14)10(17-12(13)15)7-9-8(2)4-6-16-9/h4,6-7H,3,5H2,1-2H3/b10-7+
InChIKeyPLVQKZDCNDFBIW-JXMROGBWSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1373031
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372568
4-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199031
methyl 3-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198573
3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1309329
cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183287
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2914250
ethyl 2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2286975
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873652) is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2sccc2C)SC1=S.
What is the InChIKey of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PLVQKZDCNDFBIW-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13NOS3/c1-3-5-13-11(14)10(17-12(13)15)7-9-8(2)4-6-16-9/h4,6-7H,3,5H2,1-2H3/b10-7+.
What are the key properties of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 283.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).