5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO3S2 — CID 5137209

IUPAC5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CCCc3ccccc3)C2=O)cc1O
InChIInChI=1S/C20H19NO3S2/c1-24-17-10-9-15(12-16(17)22)13-18-19(23)21(20(25)26-18)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,22H,5,8,11H2,1H3
InChIKeyJTPQZBJBKQFDQK-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.23
Rot. Bonds6

About 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5137209) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5137209
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CCCc3ccccc3)C2=O)cc1O
InChIInChI=1S/C20H19NO3S2/c1-24-17-10-9-15(12-16(17)22)13-18-19(23)21(20(25)26-18)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,22H,5,8,11H2,1H3
InChIKeyJTPQZBJBKQFDQK-UHFFFAOYSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3902857
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1320424
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910725
(5Z)-3-(2-cyclopentylethyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281369
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2264476
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266782
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910621

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5137209) is 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)N(CCCc3ccccc3)C2=O)cc1O.
What is the InChIKey of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JTPQZBJBKQFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-24-17-10-9-15(12-16(17)22)13-18-19(23)21(20(25)26-18)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,22H,5,8,11H2,1H3.
What are the key properties of 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5137209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).