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

C20H19NO2S2 — CID 4514338

IUPAC3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)SC2=S)cc1
InChIInChI=1S/C20H19NO2S2/c1-2-3-4-14-5-9-16(10-6-14)21-19(23)18(25-20(21)24)13-15-7-11-17(22)12-8-15/h5-13,22H,2-4H2,1H3
InChIKeyKSDDGNPYBFPNFI-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.14
Rot. Bonds5

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

3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514338) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514338
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)SC2=S)cc1
InChIInChI=1S/C20H19NO2S2/c1-2-3-4-14-5-9-16(10-6-14)21-19(23)18(25-20(21)24)13-15-7-11-17(22)12-8-15/h5-13,22H,2-4H2,1H3
InChIKeyKSDDGNPYBFPNFI-UHFFFAOYSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514337
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
3-(4-butylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515125
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528351
3-(4-butylphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514380
2-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410411
(5Z)-3-(4-butylphenyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837134
3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424200
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773886
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 71655882

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514338) is 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)SC2=S)cc1.
What is the InChIKey of 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KSDDGNPYBFPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-2-3-4-14-5-9-16(10-6-14)21-19(23)18(25-20(21)24)13-15-7-11-17(22)12-8-15/h5-13,22H,2-4H2,1H3.
What are the key properties of 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 369.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).