5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18N2OS2 — CID 2913987

IUPAC5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)cc2)SC1=S
InChIInChI=1S/C20H18N2OS2/c1-3-13-22-19(23)18(25-20(22)24)14-15-9-11-17(12-10-15)21(2)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3
InChIKeyVXUBFXQZDIJNOJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.84
Rot. Bonds5

About 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2913987) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2913987
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC Name5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)cc2)SC1=S
InChIInChI=1S/C20H18N2OS2/c1-3-13-22-19(23)18(25-20(22)24)14-15-9-11-17(12-10-15)21(2)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3
InChIKeyVXUBFXQZDIJNOJ-UHFFFAOYSA-N
XLogP4.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 2250712
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354584
5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2875442
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906806
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773944
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2913987) is 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)cc2)SC1=S.
What is the InChIKey of 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VXUBFXQZDIJNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-3-13-22-19(23)18(25-20(22)24)14-15-9-11-17(12-10-15)21(2)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3.
What are the key properties of 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 366.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2913987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).