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

C24H18N2OS2 — CID 126201810

IUPAC(5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)n1N1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)SC1=S
InChIInChI=1S/C24H18N2OS2/c1-15-11-12-16(2)25(15)26-23(27)22(29-24(26)28)14-21-19-9-5-3-7-17(19)13-18-8-4-6-10-20(18)21/h3-14H,1-2H3/b22-14+
InChIKeyJHLOPPMOUMANCD-HYARGMPZSA-N
MW414.56 g/mol
LogP5.95
Rot. Bonds2

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

(5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126201810) has the molecular formula C24H18N2OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126201810
Molecular FormulaC24H18N2OS2
Molecular Weight414.56 g/mol
Exact Mass414.09
IUPAC Name(5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)n1N1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)SC1=S
InChIInChI=1S/C24H18N2OS2/c1-15-11-12-16(2)25(15)26-23(27)22(29-24(26)28)14-21-19-9-5-3-7-17(19)13-18-8-4-6-10-20(18)21/h3-14H,1-2H3/b22-14+
InChIKeyJHLOPPMOUMANCD-HYARGMPZSA-N
XLogP5.95
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.95
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)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212585
(5E)-5-(anthracen-9-ylmethylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132770
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354410
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
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
5-(anthracen-9-ylmethylidene)-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1278994
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202665
(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
N-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6162129
(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212766

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126201810) is (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C\c2c3ccccc3cc3ccccc23)SC1=S.
What is the InChIKey of (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JHLOPPMOUMANCD-HYARGMPZSA-N. The full InChI is InChI=1S/C24H18N2OS2/c1-15-11-12-16(2)25(15)26-23(27)22(29-24(26)28)14-21-19-9-5-3-7-17(19)13-18-8-4-6-10-20(18)21/h3-14H,1-2H3/b22-14+.
What are the key properties of (5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(anthracen-9-ylmethylidene)-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 5.95, 2 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-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126201810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).