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

C18H13NO2S2 — CID 569929

IUPAC3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13NO2S2/c1-12-7-9-13(10-8-12)11-15-17(21)19(18(22)23-15)16(20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyANVDJVHITRMCAJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.04
Rot. Bonds2

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

3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 569929) has the molecular formula C18H13NO2S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID569929
Molecular FormulaC18H13NO2S2
Molecular Weight339.44 g/mol
Exact Mass339.04
IUPAC Name3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C=C2SC(=S)N(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13NO2S2/c1-12-7-9-13(10-8-12)11-15-17(21)19(18(22)23-15)16(20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyANVDJVHITRMCAJ-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3641803
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
(5Z)-3-(4-methylbenzoyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368576
(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6153402
5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132384
3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132370
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 571528
N'-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 6203420
(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 569929) is 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C=C2SC(=S)N(C(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ANVDJVHITRMCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S2/c1-12-7-9-13(10-8-12)11-15-17(21)19(18(22)23-15)16(20)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.44 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 569929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).