(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H20N2O2S2 — CID 5344079

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C17H20N2O2S2/c1-18(2)13-7-5-12(6-8-13)10-15-16(20)19(17(22)23-15)11-14-4-3-9-21-14/h5-8,10,14H,3-4,9,11H2,1-2H3/b15-10+
InChIKeyHAKYJFVGDFGUFB-XNTDXEJSSA-N
MW348.49 g/mol
LogP3.13
Rot. Bonds4

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5344079) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5344079
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C17H20N2O2S2/c1-18(2)13-7-5-12(6-8-13)10-15-16(20)19(17(22)23-15)11-14-4-3-9-21-14/h5-8,10,14H,3-4,9,11H2,1-2H3/b15-10+
InChIKeyHAKYJFVGDFGUFB-XNTDXEJSSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(diethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3734836
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
(5Z)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27351980
(5E)-3-(2-cyclopentylethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177940
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862
[4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 2908608
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140831
[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 44615120
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132000

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5344079) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HAKYJFVGDFGUFB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-18(2)13-7-5-12(6-8-13)10-15-16(20)19(17(22)23-15)11-14-4-3-9-21-14/h5-8,10,14H,3-4,9,11H2,1-2H3/b15-10+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5344079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).