ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate

C16H22BrN3O5S2 — CID 11113600

IUPACethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate
SMILESCCOC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C16H22BrN3O5S2/c1-2-25-16(23)19-6-8-27-26-7-5-18-15(22)13(20-24)10-11-3-4-14(21)12(17)9-11/h3-4,9,21,24H,2,5-8,10H2,1H3,(H,18,22)(H,19,23)/b20-13+
InChIKeyPSFMBZXVOPCKLJ-DEDYPNTBSA-N
MW480.41 g/mol
LogP2.77
Rot. Bonds11

About ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate

ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 11113600) has the molecular formula C16H22BrN3O5S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate
PubChem CID11113600
Molecular FormulaC16H22BrN3O5S2
Molecular Weight480.41 g/mol
Exact Mass479.02
IUPAC Nameethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate
SMILESCCOC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C16H22BrN3O5S2/c1-2-25-16(23)19-6-8-27-26-7-5-18-15(22)13(20-24)10-11-3-4-14(21)12(17)9-11/h3-4,9,21,24H,2,5-8,10H2,1H3,(H,18,22)(H,19,23)/b20-13+
InChIKeyPSFMBZXVOPCKLJ-DEDYPNTBSA-N
XLogP2.77
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate (CID 11113600) is ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate is CCOC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is PSFMBZXVOPCKLJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H22BrN3O5S2/c1-2-25-16(23)19-6-8-27-26-7-5-18-15(22)13(20-24)10-11-3-4-14(21)12(17)9-11/h3-4,9,21,24H,2,5-8,10H2,1H3,(H,18,22)(H,19,23)/b20-13+.
What are the key properties of ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate?
ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 480.41 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 11113600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).