(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H17NOS2 — CID 2132770

IUPAC(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3c4ccccc4cc4ccccc34)SC2=S)cc1
InChIInChI=1S/C25H17NOS2/c1-16-10-12-19(13-11-16)26-24(27)23(29-25(26)28)15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-15H,1H3/b23-15+
InChIKeyARGAKMWQPQLIHG-HZHRSRAPSA-N
MW411.55 g/mol
LogP6.71
Rot. Bonds2

About (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2132770) has the molecular formula C25H17NOS2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2132770
Molecular FormulaC25H17NOS2
Molecular Weight411.55 g/mol
Exact Mass411.08
IUPAC Name(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3c4ccccc4cc4ccccc34)SC2=S)cc1
InChIInChI=1S/C25H17NOS2/c1-16-10-12-19(13-11-16)26-24(27)23(29-25(26)28)15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-15H,1H3/b23-15+
InChIKeyARGAKMWQPQLIHG-HZHRSRAPSA-N
XLogP6.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.71
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
(5Z)-5-(anthracen-9-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6048376
(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334072
5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 5037575
(5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126201810
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
(5Z)-3-(4-ethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528469
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 58248417

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2132770) is (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3c4ccccc4cc4ccccc34)SC2=S)cc1.
What is the InChIKey of (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ARGAKMWQPQLIHG-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H17NOS2/c1-16-10-12-19(13-11-16)26-24(27)23(29-25(26)28)15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-15H,1H3/b23-15+.
What are the key properties of (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2132770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).