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

C18H24N2OS2 — CID 5067884

IUPAC5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=S
InChIInChI=1S/C18H24N2OS2/c1-4-5-6-7-12-20-17(21)16(23-18(20)22)13-14-8-10-15(11-9-14)19(2)3/h8-11,13H,4-7,12H2,1-3H3
InChIKeyRKGPSNLBCTZAQM-UHFFFAOYSA-N
MW348.54 g/mol
LogP4.53
Rot. Bonds7

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

5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5067884) has the molecular formula C18H24N2OS2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5067884
Molecular FormulaC18H24N2OS2
Molecular Weight348.54 g/mol
Exact Mass348.13
IUPAC Name5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=S
InChIInChI=1S/C18H24N2OS2/c1-4-5-6-7-12-20-17(21)16(23-18(20)22)13-14-8-10-15(11-9-14)19(2)3/h8-11,13H,4-7,12H2,1-3H3
InChIKeyRKGPSNLBCTZAQM-UHFFFAOYSA-N
XLogP4.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-pyridin-4-ylsulfanylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57294366
(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833901
(5Z)-3-heptyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833899
2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
(5E)-3-(2-cyclopentylethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177940
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5067884) is 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=S.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RKGPSNLBCTZAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS2/c1-4-5-6-7-12-20-17(21)16(23-18(20)22)13-14-8-10-15(11-9-14)19(2)3/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 348.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5067884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).