(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO4S2 — CID 126354271

IUPAC(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1OCC
InChIInChI=1S/C23H25NO4S2/c1-4-6-13-28-19-12-11-16(14-20(19)27-5-2)15-21-22(25)24(23(29)30-21)17-9-7-8-10-18(17)26-3/h7-12,14-15H,4-6,13H2,1-3H3/b21-15-
InChIKeySSARCBQTHZASQI-QNGOZBTKSA-N
MW443.59 g/mol
LogP5.68
Rot. Bonds9

About (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354271) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126354271
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC Name(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1OCC
InChIInChI=1S/C23H25NO4S2/c1-4-6-13-28-19-12-11-16(14-20(19)27-5-2)15-21-22(25)24(23(29)30-21)17-9-7-8-10-18(17)26-3/h7-12,14-15H,4-6,13H2,1-3H3/b21-15-
InChIKeySSARCBQTHZASQI-QNGOZBTKSA-N
XLogP5.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 18772547
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349832
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
3-(2-ethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414452
(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136286
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335065
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346012
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
3-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2495536
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355629

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354271) is (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SSARCBQTHZASQI-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-4-6-13-28-19-12-11-16(14-20(19)27-5-2)15-21-22(25)24(23(29)30-21)17-9-7-8-10-18(17)26-3/h7-12,14-15H,4-6,13H2,1-3H3/b21-15-.
What are the key properties of (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).