N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C19H19BrN2O4S2 — CID 137057643

IUPACN-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C3SCCS3)cc2)c(Br)cc1O
InChIInChI=1S/C19H19BrN2O4S2/c1-25-17-8-13(15(20)9-16(17)23)10-21-22-18(24)11-26-14-4-2-12(3-5-14)19-27-6-7-28-19/h2-5,8-10,19,23H,6-7,11H2,1H3,(H,22,24)/b21-10-
InChIKeyFBAQIWBMEBDDRP-FBHDLOMBSA-N
MW483.41 g/mol
LogP4.17
Rot. Bonds7

About N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 137057643) has the molecular formula C19H19BrN2O4S2 and a molecular weight of 483.41 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID137057643
Molecular FormulaC19H19BrN2O4S2
Molecular Weight483.41 g/mol
Exact Mass482.00
IUPAC NameN-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(C3SCCS3)cc2)c(Br)cc1O
InChIInChI=1S/C19H19BrN2O4S2/c1-25-17-8-13(15(20)9-16(17)23)10-21-22-18(24)11-26-14-4-2-12(3-5-14)19-27-6-7-28-19/h2-5,8-10,19,23H,6-7,11H2,1H3,(H,22,24)/b21-10-
InChIKeyFBAQIWBMEBDDRP-FBHDLOMBSA-N
XLogP4.17
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 137077195
2-(4-bromophenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1180564
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137057697
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5404952
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135560371
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 136820235
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5089183
2-(2-bromo-4-methoxyphenoxy)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135479468
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 54784583
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 137057643) is N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is COc1cc(/C=N\NC(=O)COc2ccc(C3SCCS3)cc2)c(Br)cc1O.
What is the InChIKey of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is FBAQIWBMEBDDRP-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H19BrN2O4S2/c1-25-17-8-13(15(20)9-16(17)23)10-21-22-18(24)11-26-14-4-2-12(3-5-14)19-27-6-7-28-19/h2-5,8-10,19,23H,6-7,11H2,1H3,(H,22,24)/b21-10-.
What are the key properties of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 483.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 137057643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).