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

C22H19N3O2S2 — CID 2139116

IUPAC(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIInChI=1S/C22H19N3O2S2/c1-27-13-12-24-21(26)19(29-22(24)28)14-17-15-25(18-10-6-3-7-11-18)23-20(17)16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3/b19-14-
InChIKeyYYPQFOAHUQEUDR-RGEXLXHISA-N
MW421.55 g/mol
LogP4.39
Rot. Bonds6

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

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2139116) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2139116
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
InChIInChI=1S/C22H19N3O2S2/c1-27-13-12-24-21(26)19(29-22(24)28)14-17-15-25(18-10-6-3-7-11-18)23-20(17)16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3/b19-14-
InChIKeyYYPQFOAHUQEUDR-RGEXLXHISA-N
XLogP4.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2139116) is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S.
What is the InChIKey of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YYPQFOAHUQEUDR-RGEXLXHISA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-27-13-12-24-21(26)19(29-22(24)28)14-17-15-25(18-10-6-3-7-11-18)23-20(17)16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3/b19-14-.
What are the key properties of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2139116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).