ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

C14H17BrFNO4S2 — CID 51359659

IUPACethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO4S2/c1-2-21-14(18)13-9-22-5-6-23(19,20)17(13)8-10-7-11(16)3-4-12(10)15/h3-4,7,13H,2,5-6,8-9H2,1H3
InChIKeyIJRMNZUWRNGFEH-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (PubChem CID 51359659) has the molecular formula C14H17BrFNO4S2 and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
PubChem CID51359659
Molecular FormulaC14H17BrFNO4S2
Molecular Weight426.33 g/mol
Exact Mass424.98
IUPAC Nameethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO4S2/c1-2-21-14(18)13-9-22-5-6-23(19,20)17(13)8-10-7-11(16)3-4-12(10)15/h3-4,7,13H,2,5-6,8-9H2,1H3
InChIKeyIJRMNZUWRNGFEH-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 45479952
ethyl (3R)-1,1-dioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,5,2-dithiazepane-3-carboxylate
CID 51359584
Ethyl 2-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359655
methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
CID 44602037
Ethyl 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359654
Ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359661
5-[(2-Bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011645
Ethyl 2-[(4-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359650
Ethyl 2-[(2-methylphenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359660
ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 53240215
ethyl (3R)-2-benzyl-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 60156736
Ethyl 2-[(2-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 51359653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (CID 51359659) is ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)C1CSCCS(=O)(=O)N1Cc1cc(F)ccc1Br.
What is the InChIKey of ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is IJRMNZUWRNGFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4S2/c1-2-21-14(18)13-9-22-5-6-23(19,20)17(13)8-10-7-11(16)3-4-12(10)15/h3-4,7,13H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 426.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 51359659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).