(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide

C24H28Br2N4O6S2 — CID 118667301

IUPAC(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCSC)cc(Br)c2O)c1)=N\O
InChIInChI=1S/C24H28Br2N4O6S2/c1-37-5-3-27-23(33)19(29-35)11-13-7-15(21(31)17(25)9-13)16-8-14(10-18(26)22(16)32)12-20(30-36)24(34)28-4-6-38-2/h7-10,31-32,35-36H,3-6,11-12H2,1-2H3,(H,27,33)(H,28,34)/b29-19-,30-20-
InChIKeyHXACJWFDHUPLAZ-NAZWXXJZSA-N
MW692.45 g/mol
LogP3.99
Rot. Bonds13

About (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide

(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide (PubChem CID 118667301) has the molecular formula C24H28Br2N4O6S2 and a molecular weight of 692.45 g/mol. Its IUPAC name is (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
PubChem CID118667301
Molecular FormulaC24H28Br2N4O6S2
Molecular Weight692.45 g/mol
Exact Mass689.98
IUPAC Name(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCSC)cc(Br)c2O)c1)=N\O
InChIInChI=1S/C24H28Br2N4O6S2/c1-37-5-3-27-23(33)19(29-35)11-13-7-15(21(31)17(25)9-13)16-8-14(10-18(26)22(16)32)12-20(30-36)24(34)28-4-6-38-2/h7-10,31-32,35-36H,3-6,11-12H2,1-2H3,(H,27,33)(H,28,34)/b29-19-,30-20-
InChIKeyHXACJWFDHUPLAZ-NAZWXXJZSA-N
XLogP3.99
TPSA163.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.45
LogP ≤ 53.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide (CID 118667301) is (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide is CSCCNC(=O)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCSC)cc(Br)c2O)c1)=N\O.
What is the InChIKey of (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is HXACJWFDHUPLAZ-NAZWXXJZSA-N. The full InChI is InChI=1S/C24H28Br2N4O6S2/c1-37-5-3-27-23(33)19(29-35)11-13-7-15(21(31)17(25)9-13)16-8-14(10-18(26)22(16)32)12-20(30-36)24(34)28-4-6-38-2/h7-10,31-32,35-36H,3-6,11-12H2,1-2H3,(H,27,33)(H,28,34)/b29-19-,30-20-.
What are the key properties of (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide?
(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 692.45 g/mol, XLogP of 3.99, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 118667301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).