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

C17H17N3OS2 — CID 6424236

IUPAC(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1
InChIInChI=1S/C17H17N3OS2/c1-2-19-12-14(11-18-19)10-15-16(21)20(17(22)23-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3/b15-10+
InChIKeyFCVCCRFNEQWLJB-XNTDXEJSSA-N
MW343.48 g/mol
LogP3.35
Rot. Bonds5

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

(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6424236) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6424236
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1
InChIInChI=1S/C17H17N3OS2/c1-2-19-12-14(11-18-19)10-15-16(21)20(17(22)23-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3/b15-10+
InChIKeyFCVCCRFNEQWLJB-XNTDXEJSSA-N
XLogP3.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.35
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 (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6424236) is (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1.
What is the InChIKey of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FCVCCRFNEQWLJB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-2-19-12-14(11-18-19)10-15-16(21)20(17(22)23-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3/b15-10+.
What are the key properties of (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6424236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).