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

C16H15N3OS2 — CID 6423015

IUPAC(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1
InChIInChI=1S/C16H15N3OS2/c1-18-11-13(10-17-18)9-14-15(20)19(16(21)22-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3/b14-9+
InChIKeyYDDIKTFXZUHITC-NTEUORMPSA-N
MW329.45 g/mol
LogP2.86
Rot. Bonds4

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

(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6423015) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6423015
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1
InChIInChI=1S/C16H15N3OS2/c1-18-11-13(10-17-18)9-14-15(20)19(16(21)22-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3/b14-9+
InChIKeyYDDIKTFXZUHITC-NTEUORMPSA-N
XLogP2.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.86
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-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6423015) is (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1.
What is the InChIKey of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YDDIKTFXZUHITC-NTEUORMPSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-18-11-13(10-17-18)9-14-15(20)19(16(21)22-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3/b14-9+.
What are the key properties of (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6423015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).