(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

C15H18N2O3S2 — CID 9459483

IUPAC(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C15H18N2O3S2/c1-11(21-9-12-5-3-2-4-6-12)14(19)16-7-8-17-13(18)10-22-15(17)20/h2-6,11H,7-10H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyUJJGBSIVARTJRW-LLVKDONJSA-N
MW338.45 g/mol
LogP2.12
Rot. Bonds7

About (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (PubChem CID 9459483) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
PubChem CID9459483
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C15H18N2O3S2/c1-11(21-9-12-5-3-2-4-6-12)14(19)16-7-8-17-13(18)10-22-15(17)20/h2-6,11H,7-10H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyUJJGBSIVARTJRW-LLVKDONJSA-N
XLogP2.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55957884
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248803
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9248801
(2R)-2-benzylsulfanyl-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]propanamide
CID 96561983
2-benzylsulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 55775708
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495218
(2R)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8890353
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
(2R)-2-benzylsulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]propanamide
CID 95618501
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (CID 9459483) is (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is C[C@@H](SCc1ccccc1)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The InChIKey is UJJGBSIVARTJRW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-11(21-9-12-5-3-2-4-6-12)14(19)16-7-8-17-13(18)10-22-15(17)20/h2-6,11H,7-10H2,1H3,(H,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide has a molecular weight of 338.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 9459483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).