(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H12BrIN2O2S — CID 162662065

IUPAC(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(Br)cc(I)c2)N1
InChIInChI=1S/C12H12BrIN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyKTOSCZQIUXURJM-JTQLQIEISA-N
MW455.12 g/mol
LogP2.61
Rot. Bonds2

About (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162662065) has the molecular formula C12H12BrIN2O2S and a molecular weight of 455.12 g/mol. Its IUPAC name is (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162662065
Molecular FormulaC12H12BrIN2O2S
Molecular Weight455.12 g/mol
Exact Mass453.88
IUPAC Name(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(Br)cc(I)c2)N1
InChIInChI=1S/C12H12BrIN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyKTOSCZQIUXURJM-JTQLQIEISA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.12
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162645569
(3S)-N-(3,5-dibromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162647048
(3R)-N-(3,5-dibromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162647308
(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162650549
(3R)-N-(3-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651908
(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162656140
(3R)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986374
(3R)-N-(3,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651551
2-(2,5-dibromoanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45881073
N-(4-bromo-2-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798045
(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986375
N-allyl-N'-(3-bromophenyl)ethanediamide
CID 2244417

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162662065) is (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cc(Br)cc(I)c2)N1.
What is the InChIKey of (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is KTOSCZQIUXURJM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrIN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 455.12 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162662065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).