3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO3S2 — CID 4514400

IUPAC3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N2C(=O)C(=Cc3cccc(OC)c3OC)SC2=S)cc1
InChIInChI=1S/C22H23NO3S2/c1-4-5-7-15-10-12-17(13-11-15)23-21(24)19(28-22(23)27)14-16-8-6-9-18(25-2)20(16)26-3/h6,8-14H,4-5,7H2,1-3H3
InChIKeyAKSKAXKIZAPFQZ-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.45
Rot. Bonds7

About 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514400) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514400
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N2C(=O)C(=Cc3cccc(OC)c3OC)SC2=S)cc1
InChIInChI=1S/C22H23NO3S2/c1-4-5-7-15-10-12-17(13-11-15)23-21(24)19(28-22(23)27)14-16-8-6-9-18(25-2)20(16)26-3/h6,8-14H,4-5,7H2,1-3H3
InChIKeyAKSKAXKIZAPFQZ-UHFFFAOYSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336404
2-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410411
(5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528156
3-(4-butylphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514380
5-[(2,3-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3775822
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351366
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394381
(5Z)-3-(2-chlorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394769

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514400) is 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N2C(=O)C(=Cc3cccc(OC)c3OC)SC2=S)cc1.
What is the InChIKey of 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AKSKAXKIZAPFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-4-5-7-15-10-12-17(13-11-15)23-21(24)19(28-22(23)27)14-16-8-6-9-18(25-2)20(16)26-3/h6,8-14H,4-5,7H2,1-3H3.
What are the key properties of 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).