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

C25H17NOS3 — CID 126334072

IUPAC(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3c4ccccc4cc4ccccc34)SC2=S)c1
InChIInChI=1S/C25H17NOS3/c1-29-19-10-6-9-18(14-19)26-24(27)23(30-25(26)28)15-22-20-11-4-2-7-16(20)13-17-8-3-5-12-21(17)22/h2-15H,1H3/b23-15+
InChIKeyNQXRRSBWYUFILR-HZHRSRAPSA-N
MW443.62 g/mol
LogP7.12
Rot. Bonds3

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

(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334072) has the molecular formula C25H17NOS3 and a molecular weight of 443.62 g/mol. Its IUPAC name is (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126334072
Molecular FormulaC25H17NOS3
Molecular Weight443.62 g/mol
Exact Mass443.05
IUPAC Name(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3c4ccccc4cc4ccccc34)SC2=S)c1
InChIInChI=1S/C25H17NOS3/c1-29-19-10-6-9-18(14-19)26-24(27)23(30-25(26)28)15-22-20-11-4-2-7-16(20)13-17-8-3-5-12-21(17)22/h2-15H,1H3/b23-15+
InChIKeyNQXRRSBWYUFILR-HZHRSRAPSA-N
XLogP7.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 57.12
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336354
(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351805
(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132770
(5Z)-5-(anthracen-9-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6048376
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348513
(5E)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 126349339
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
(5E)-3-(3-methylsulfanylphenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356413
3-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 5037575
(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355368
ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126336918

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334072) is (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C\c3c4ccccc4cc4ccccc34)SC2=S)c1.
What is the InChIKey of (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NQXRRSBWYUFILR-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H17NOS3/c1-29-19-10-6-9-18(14-19)26-24(27)23(30-25(26)28)15-22-20-11-4-2-7-16(20)13-17-8-3-5-12-21(17)22/h2-15H,1H3/b23-15+.
What are the key properties of (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.62 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).