(3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one

C18H19NO3S — CID 42628485

IUPAC(3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one
SMILESCc1ccc(CN2[C@@H](Cc3ccccc3)C(=O)CS2(=O)=O)cc1
InChIInChI=1S/C18H19NO3S/c1-14-7-9-16(10-8-14)12-19-17(18(20)13-23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyWISRKKLPJFCDFI-KRWDZBQOSA-N
MW329.42 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one

(3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one (PubChem CID 42628485) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one.

Molecular Properties

Compound Name(3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one
PubChem CID42628485
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one
SMILESCc1ccc(CN2[C@@H](Cc3ccccc3)C(=O)CS2(=O)=O)cc1
InChIInChI=1S/C18H19NO3S/c1-14-7-9-16(10-8-14)12-19-17(18(20)13-23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyWISRKKLPJFCDFI-KRWDZBQOSA-N
XLogP2.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one?
The IUPAC name of (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one (CID 42628485) is (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one.
What is the SMILES notation for (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one?
The canonical SMILES for (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one is Cc1ccc(CN2[C@@H](Cc3ccccc3)C(=O)CS2(=O)=O)cc1.
What is the InChIKey of (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one?
The InChIKey is WISRKKLPJFCDFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-7-9-16(10-8-14)12-19-17(18(20)13-23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one?
(3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one has a molecular weight of 329.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-one is sourced from PubChem (CID 42628485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).