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

C22H24N2OS2 — CID 87615186

IUPAC5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N(C)Cc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C22H24N2OS2/c1-3-4-5-16-10-12-19(13-11-16)24(2)15-18-8-6-17(7-9-18)14-20-21(25)23-22(26)27-20/h6-14H,3-5,15H2,1-2H3,(H,23,25,26)
InChIKeyVEONWSYSYWVCLG-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.15
Rot. Bonds7

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

5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87615186) has the molecular formula C22H24N2OS2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87615186
Molecular FormulaC22H24N2OS2
Molecular Weight396.58 g/mol
Exact Mass396.13
IUPAC Name5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N(C)Cc2ccc(C=C3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C22H24N2OS2/c1-3-4-5-16-10-12-19(13-11-16)24(2)15-18-8-6-17(7-9-18)14-20-21(25)23-22(26)27-20/h6-14H,3-5,15H2,1-2H3,(H,23,25,26)
InChIKeyVEONWSYSYWVCLG-UHFFFAOYSA-N
XLogP5.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614341
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
2-(4-butylphenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135483163
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614900
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91557563
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345784

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87615186) is 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N(C)Cc2ccc(C=C3SC(=S)NC3=O)cc2)cc1.
What is the InChIKey of 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VEONWSYSYWVCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS2/c1-3-4-5-16-10-12-19(13-11-16)24(2)15-18-8-6-17(7-9-18)14-20-21(25)23-22(26)27-20/h6-14H,3-5,15H2,1-2H3,(H,23,25,26).
What are the key properties of 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-butyl-N-methylanilino)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87615186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).