[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate

C18H15NO3S2 — CID 176762017

IUPAC[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate
SMILESO=C(OCc1ccccc1C(=O)N1CCSC1=S)c1ccccc1
InChIInChI=1S/C18H15NO3S2/c20-16(19-10-11-24-18(19)23)15-9-5-4-8-14(15)12-22-17(21)13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyBRURXFKHQHINRL-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.52
Rot. Bonds4

About [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate

[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate (PubChem CID 176762017) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate
PubChem CID176762017
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate
SMILESO=C(OCc1ccccc1C(=O)N1CCSC1=S)c1ccccc1
InChIInChI=1S/C18H15NO3S2/c20-16(19-10-11-24-18(19)23)15-9-5-4-8-14(15)12-22-17(21)13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyBRURXFKHQHINRL-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one
CID 88864804
2-phenylmethoxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 13289317
2-(2-methylphenyl)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 82119544
benzyl benzoate
CID 2345
[2-(benzoyloxymethyl)furan-3-yl]methyl benzoate
CID 70973154
[2-(phenoxymethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 78774462
bromomethyl benzoate;thiirane
CID 175312292
N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide
CID 129308774
ethyl benzoate;phthalic acid
CID 159584831
[4-(2,2-diphosphorosoethyl)phenyl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 91269041
2-[2-(chloromethyl)phenyl]ethyl benzoate
CID 2794926
(3-benzoyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl benzoate
CID 11428053

Frequently Asked Questions

What is the IUPAC name of [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate?
The IUPAC name of [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate (CID 176762017) is [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate.
What is the SMILES notation for [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate?
The canonical SMILES for [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate is O=C(OCc1ccccc1C(=O)N1CCSC1=S)c1ccccc1.
What is the InChIKey of [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate?
The InChIKey is BRURXFKHQHINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c20-16(19-10-11-24-18(19)23)15-9-5-4-8-14(15)12-22-17(21)13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate?
[2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate has a molecular weight of 357.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)phenyl]methyl benzoate is sourced from PubChem (CID 176762017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).