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

C18H19N3OS2 — CID 19615705

IUPAC(5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)n1
InChIInChI=1S/C18H19N3OS2/c1-3-20-12-15(13(2)19-20)11-16-17(22)21(18(23)24-16)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3/b16-11-
InChIKeyWBOGIGQQNVUMCR-WJDWOHSUSA-N
MW357.50 g/mol
LogP3.66
Rot. Bonds5

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

(5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19615705) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID19615705
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name(5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)n1
InChIInChI=1S/C18H19N3OS2/c1-3-20-12-15(13(2)19-20)11-16-17(22)21(18(23)24-16)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3/b16-11-
InChIKeyWBOGIGQQNVUMCR-WJDWOHSUSA-N
XLogP3.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.66
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)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19615705) is (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)n1.
What is the InChIKey of (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WBOGIGQQNVUMCR-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-3-20-12-15(13(2)19-20)11-16-17(22)21(18(23)24-16)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3/b16-11-.
What are the key properties of (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 357.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19615705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).