2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one

C17H16NOS2+ — CID 87648616

IUPAC2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one
SMILESO=C1SC(Cc2ccccc2)[N+](=S)C1Cc1ccccc1
InChIInChI=1S/C17H16NOS2/c19-17-15(11-13-7-3-1-4-8-13)18(20)16(21-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/q+1
InChIKeySLQUFWRHLWYUJH-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.18
Rot. Bonds4

About 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one

2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one (PubChem CID 87648616) has the molecular formula C17H16NOS2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one.

Molecular Properties

Compound Name2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one
PubChem CID87648616
Molecular FormulaC17H16NOS2+
Molecular Weight314.45 g/mol
Exact Mass314.07
IUPAC Name2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one
SMILESO=C1SC(Cc2ccccc2)[N+](=S)C1Cc1ccccc1
InChIInChI=1S/C17H16NOS2/c19-17-15(11-13-7-3-1-4-8-13)18(20)16(21-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/q+1
InChIKeySLQUFWRHLWYUJH-UHFFFAOYSA-N
XLogP3.18
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3-phenylpropyl) (3S)-2-benzylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbothioate
CID 44350474
S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate
CID 10200249
S-[[cyclohexyl(methyl)amino]methyl] 2-phenylethanethioate
CID 9993665
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropan-1-one
CID 101170263
4-Benzhydryl-2-phenyl-1,3-thiazolidin-5-one
CID 134908246
(5S)-5-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152182
(5R)-5-[(4-fluorophenyl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152186
S-[(dicyclohexylamino)methyl] 2-phenylethanethioate
CID 10337640
S-benzyl 2-[benzyl(methyl)amino]-2-phenylethanethioate
CID 10338638
S-benzyl 2-(diethylamino)-2-phenylethanethioate
CID 10403327
S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate
CID 10470254
S-butyl 2-(diethylamino)-3-phenylpropanethioate
CID 10637505

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one?
The IUPAC name of 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one (CID 87648616) is 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one.
What is the SMILES notation for 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one?
The canonical SMILES for 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one is O=C1SC(Cc2ccccc2)[N+](=S)C1Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one?
The InChIKey is SLQUFWRHLWYUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NOS2/c19-17-15(11-13-7-3-1-4-8-13)18(20)16(21-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/q+1.
What are the key properties of 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one?
2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one has a molecular weight of 314.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-sulfanylidene-1,3-thiazolidin-3-ium-5-one is sourced from PubChem (CID 87648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).