(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO2S2 — CID 2145785

IUPAC(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S
InChIInChI=1S/C20H19NO2S2/c1-14(2)13-21-19(22)18(25-20(21)24)12-15-7-6-10-17(11-15)23-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b18-12-
InChIKeyMZKZXFBFTKTGSG-PDGQHHTCSA-N
MW369.51 g/mol
LogP5.34
Rot. Bonds5

About (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2145785) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2145785
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S
InChIInChI=1S/C20H19NO2S2/c1-14(2)13-21-19(22)18(25-20(21)24)12-15-7-6-10-17(11-15)23-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b18-12-
InChIKeyMZKZXFBFTKTGSG-PDGQHHTCSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
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

(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926186
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
(5Z)-3-ethyl-5-[[3-(4-methoxyphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173295217
3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629544
2-[[2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629345
2-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862393
propyl 4-[(5E)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199463
2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861739
4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655469
(5Z)-5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47109141

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2145785) is (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S.
What is the InChIKey of (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MZKZXFBFTKTGSG-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-14(2)13-21-19(22)18(25-20(21)24)12-15-7-6-10-17(11-15)23-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3/b18-12-.
What are the key properties of (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 369.51 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2145785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).