N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide

C13H14Br2N2O2S2 — CID 1283968

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)SCCS1
InChIInChI=1S/C13H14Br2N2O2S2/c1-13(20-2-3-21-13)6-11(18)17-16-7-8-4-9(14)5-10(15)12(8)19/h4-5,7,19H,2-3,6H2,1H3,(H,17,18)
InChIKeyLGSVCRBLAAPPBD-UHFFFAOYSA-N
MW454.21 g/mol
LogP3.95
Rot. Bonds4

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide (PubChem CID 1283968) has the molecular formula C13H14Br2N2O2S2 and a molecular weight of 454.21 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
PubChem CID1283968
Molecular FormulaC13H14Br2N2O2S2
Molecular Weight454.21 g/mol
Exact Mass451.89
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)SCCS1
InChIInChI=1S/C13H14Br2N2O2S2/c1-13(20-2-3-21-13)6-11(18)17-16-7-8-4-9(14)5-10(15)12(8)19/h4-5,7,19H,2-3,6H2,1H3,(H,17,18)
InChIKeyLGSVCRBLAAPPBD-UHFFFAOYSA-N
XLogP3.95
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide (CID 1283968) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide is CC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)SCCS1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
The InChIKey is LGSVCRBLAAPPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S2/c1-13(20-2-3-21-13)6-11(18)17-16-7-8-4-9(14)5-10(15)12(8)19/h4-5,7,19H,2-3,6H2,1H3,(H,17,18).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide has a molecular weight of 454.21 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide is sourced from PubChem (CID 1283968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).