2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one

C17H21BrN2O3S — CID 75078376

IUPAC2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(C(C)C)C1=O
InChIInChI=1S/C17H21BrN2O3S/c1-4-9-19-10-11-24(22,23)20(16(13(2)3)17(19)21)12-14-5-7-15(18)8-6-14/h1,5-8,13,16H,9-12H2,2-3H3
InChIKeyKFXKKLALNUFOPV-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.08
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one

2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one (PubChem CID 75078376) has the molecular formula C17H21BrN2O3S and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
PubChem CID75078376
Molecular FormulaC17H21BrN2O3S
Molecular Weight413.34 g/mol
Exact Mass412.05
IUPAC Name2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(C(C)C)C1=O
InChIInChI=1S/C17H21BrN2O3S/c1-4-9-19-10-11-24(22,23)20(16(13(2)3)17(19)21)12-14-5-7-15(18)8-6-14/h1,5-8,13,16H,9-12H2,2-3H3
InChIKeyKFXKKLALNUFOPV-UHFFFAOYSA-N
XLogP2.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one (CID 75078376) is 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one is C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)C(C(C)C)C1=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The InChIKey is KFXKKLALNUFOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S/c1-4-9-19-10-11-24(22,23)20(16(13(2)3)17(19)21)12-14-5-7-15(18)8-6-14/h1,5-8,13,16H,9-12H2,2-3H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one has a molecular weight of 413.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1,1-dioxo-3-propan-2-yl-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 75078376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).