5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H18N2OS2 — CID 171132197

IUPAC5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)CN1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C15H18N2OS2/c1-3-16(4-2)11-17-14(18)13(20-15(17)19)10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
InChIKeyMXDROEHSBVNPHM-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.19
Rot. Bonds5

About 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171132197) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID171132197
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)CN1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C15H18N2OS2/c1-3-16(4-2)11-17-14(18)13(20-15(17)19)10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3
InChIKeyMXDROEHSBVNPHM-UHFFFAOYSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.19
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

5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
5-benzylidene-3-(dimethylamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54316741
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6006001
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260
4-[[3-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763211
(5Z)-5-benzylidene-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23630442

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171132197) is 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)CN1C(=O)C(=Cc2ccccc2)SC1=S.
What is the InChIKey of 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MXDROEHSBVNPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-3-16(4-2)11-17-14(18)13(20-15(17)19)10-12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 306.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171132197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).