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

C18H15NOS2 — CID 2510940

IUPAC(5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C18H15NOS2/c1-2-19-17(20)16(22-18(19)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12-
InChIKeyYDFFMKFXQBHWSU-VBKFSLOCSA-N
MW325.46 g/mol
LogP4.57
Rot. Bonds3

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

(5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2510940) has the molecular formula C18H15NOS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2510940
Molecular FormulaC18H15NOS2
Molecular Weight325.46 g/mol
Exact Mass325.06
IUPAC Name(5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C18H15NOS2/c1-2-19-17(20)16(22-18(19)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12-
InChIKeyYDFFMKFXQBHWSU-VBKFSLOCSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.57
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-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2510940) is (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YDFFMKFXQBHWSU-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H15NOS2/c1-2-19-17(20)16(22-18(19)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12-.
What are the key properties of (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 325.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2510940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).