(5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NOS2 — CID 2060380

IUPAC(5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)c1
InChIInChI=1S/C20H19NOS2/c1-13(2)16-9-7-15(8-10-16)12-18-19(22)21(20(23)24-18)17-6-4-5-14(3)11-17/h4-13H,1-3H3/b18-12-
InChIKeyVJTUFOZKJZBSAY-PDGQHHTCSA-N
MW353.51 g/mol
LogP5.52
Rot. Bonds3

About (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2060380) has the molecular formula C20H19NOS2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2060380
Molecular FormulaC20H19NOS2
Molecular Weight353.51 g/mol
Exact Mass353.09
IUPAC Name(5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)c1
InChIInChI=1S/C20H19NOS2/c1-13(2)16-9-7-15(8-10-16)12-18-19(22)21(20(23)24-18)17-6-4-5-14(3)11-17/h4-13H,1-3H3/b18-12-
InChIKeyVJTUFOZKJZBSAY-PDGQHHTCSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2060380) is (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)c1.
What is the InChIKey of (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VJTUFOZKJZBSAY-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19NOS2/c1-13(2)16-9-7-15(8-10-16)12-18-19(22)21(20(23)24-18)17-6-4-5-14(3)11-17/h4-13H,1-3H3/b18-12-.
What are the key properties of (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 353.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2060380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).