5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid

C11H11N3O3S2 — CID 126828657

IUPAC5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCN1C(=O)C(=Cc2c(C(=O)O)cnn2C)SC1=S
InChIInChI=1S/C11H11N3O3S2/c1-3-14-9(15)8(19-11(14)18)4-7-6(10(16)17)5-12-13(7)2/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyDFNKSUQGEFIWFM-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.34
Rot. Bonds3

About 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 126828657) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID126828657
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCN1C(=O)C(=Cc2c(C(=O)O)cnn2C)SC1=S
InChIInChI=1S/C11H11N3O3S2/c1-3-14-9(15)8(19-11(14)18)4-7-6(10(16)17)5-12-13(7)2/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyDFNKSUQGEFIWFM-UHFFFAOYSA-N
XLogP1.34
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5E)-5-[(2-methylpyrazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17374996
5-formyl-1-methylpyrazole-4-carboxylic acid
CID 82416715
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114410
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30907053
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid (CID 126828657) is 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid is CCN1C(=O)C(=Cc2c(C(=O)O)cnn2C)SC1=S.
What is the InChIKey of 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is DFNKSUQGEFIWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-3-14-9(15)8(19-11(14)18)4-7-6(10(16)17)5-12-13(7)2/h4-5H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 126828657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).