(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide

C17H17ClN2O4S2 — CID 10894917

IUPAC(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
SMILESO=C(NCCSSc1ccc(O)cc1)/C(Cc1ccc(O)c(Cl)c1)=N/O
InChIInChI=1S/C17H17ClN2O4S2/c18-14-9-11(1-6-16(14)22)10-15(20-24)17(23)19-7-8-25-26-13-4-2-12(21)3-5-13/h1-6,9,21-22,24H,7-8,10H2,(H,19,23)/b20-15+
InChIKeyJRQWFLPBRDAADC-HMMYKYKNSA-N
MW412.92 g/mol
LogP3.68
Rot. Bonds8

About (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide

(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide (PubChem CID 10894917) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
PubChem CID10894917
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
SMILESO=C(NCCSSc1ccc(O)cc1)/C(Cc1ccc(O)c(Cl)c1)=N/O
InChIInChI=1S/C17H17ClN2O4S2/c18-14-9-11(1-6-16(14)22)10-15(20-24)17(23)19-7-8-25-26-13-4-2-12(21)3-5-13/h1-6,9,21-22,24H,7-8,10H2,(H,19,23)/b20-15+
InChIKeyJRQWFLPBRDAADC-HMMYKYKNSA-N
XLogP3.68
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
(2E)-3-(2,4-dichlorophenyl)-N-[2-[2-[[(2E)-3-(2,4-dichlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 155528027
(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide
CID 57326717
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
CID 10872570
2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
CID 70694593
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide
CID 11764341
3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide
CID 85105472
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
(2Z)-N-(2-chloroethyl)-2-hydroxyimino-3-(4-phenylmethoxyphenyl)propanamide
CID 118733304
(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
2-methoxyimino-N-[2-[2-[[2-methoxyimino-3-(4-methoxyphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 142722655

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide?
The IUPAC name of (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide (CID 10894917) is (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide.
What is the SMILES notation for (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide?
The canonical SMILES for (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide is O=C(NCCSSc1ccc(O)cc1)/C(Cc1ccc(O)c(Cl)c1)=N/O.
What is the InChIKey of (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide?
The InChIKey is JRQWFLPBRDAADC-HMMYKYKNSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c18-14-9-11(1-6-16(14)22)10-15(20-24)17(23)19-7-8-25-26-13-4-2-12(21)3-5-13/h1-6,9,21-22,24H,7-8,10H2,(H,19,23)/b20-15+.
What are the key properties of (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide?
(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide has a molecular weight of 412.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide is sourced from PubChem (CID 10894917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).