(3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one

C17H24N2O3S — CID 44601995

IUPAC(3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one
SMILESC=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C17H24N2O3S/c1-4-10-18-11-12-23(21,22)19(16(14(2)3)17(18)20)13-15-8-6-5-7-9-15/h4-9,14,16H,1,10-13H2,2-3H3/t16-/m0/s1
InChIKeyOVSNZFSNUCAOPY-INIZCTEOSA-N
MW336.46 g/mol
LogP1.87
Rot. Bonds5

About (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one

(3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one (PubChem CID 44601995) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name(3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one
PubChem CID44601995
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one
SMILESC=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@@H](C(C)C)C1=O
InChIInChI=1S/C17H24N2O3S/c1-4-10-18-11-12-23(21,22)19(16(14(2)3)17(18)20)13-15-8-6-5-7-9-15/h4-9,14,16H,1,10-13H2,2-3H3/t16-/m0/s1
InChIKeyOVSNZFSNUCAOPY-INIZCTEOSA-N
XLogP1.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one?
The IUPAC name of (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one (CID 44601995) is (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one is C=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@@H](C(C)C)C1=O.
What is the InChIKey of (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one?
The InChIKey is OVSNZFSNUCAOPY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-4-10-18-11-12-23(21,22)19(16(14(2)3)17(18)20)13-15-8-6-5-7-9-15/h4-9,14,16H,1,10-13H2,2-3H3/t16-/m0/s1.
What are the key properties of (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one?
(3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one has a molecular weight of 336.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-1,1-dioxo-3-propan-2-yl-5-prop-2-enyl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 44601995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).