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

C12H15N3OS2 — CID 1233738

IUPAC(5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cnn(CC)c2C)SC1=S
InChIInChI=1S/C12H15N3OS2/c1-4-14-11(16)10(18-12(14)17)6-9-7-13-15(5-2)8(9)3/h6-7H,4-5H2,1-3H3/b10-6-
InChIKeyIHZVPVWUBQWMET-POHAHGRESA-N
MW281.41 g/mol
LogP2.43
Rot. Bonds3

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

(5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1233738) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1233738
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name(5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cnn(CC)c2C)SC1=S
InChIInChI=1S/C12H15N3OS2/c1-4-14-11(16)10(18-12(14)17)6-9-7-13-15(5-2)8(9)3/h6-7H,4-5H2,1-3H3/b10-6-
InChIKeyIHZVPVWUBQWMET-POHAHGRESA-N
XLogP2.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1233738) is (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cnn(CC)c2C)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IHZVPVWUBQWMET-POHAHGRESA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-4-14-11(16)10(18-12(14)17)6-9-7-13-15(5-2)8(9)3/h6-7H,4-5H2,1-3H3/b10-6-.
What are the key properties of (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 281.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1233738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).