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

C21H21NO2S2 — CID 124644900

IUPAC(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H21NO2S2/c1-3-4-13-24-18-11-7-16(8-12-18)14-19-20(23)22(21(25)26-19)17-9-5-15(2)6-10-17/h5-12,14H,3-4,13H2,1-2H3/b19-14+
InChIKeyLSJDDUGZYSJDLN-XMHGGMMESA-N
MW383.54 g/mol
LogP5.58
Rot. Bonds6

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

(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124644900) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID124644900
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H21NO2S2/c1-3-4-13-24-18-11-7-16(8-12-18)14-19-20(23)22(21(25)26-19)17-9-5-15(2)6-10-17/h5-12,14H,3-4,13H2,1-2H3/b19-14+
InChIKeyLSJDDUGZYSJDLN-XMHGGMMESA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3925481
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
CID 163830020
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4043050
3-(2,4-dimethylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3847050
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334569
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6181696
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
4-[[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763232

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124644900) is (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LSJDDUGZYSJDLN-XMHGGMMESA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-3-4-13-24-18-11-7-16(8-12-18)14-19-20(23)22(21(25)26-19)17-9-5-15(2)6-10-17/h5-12,14H,3-4,13H2,1-2H3/b19-14+.
What are the key properties of (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124644900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).