N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H21Br2N5O2S — CID 6891939

IUPACN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2OC)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C22H21Br2N5O2S/c1-14(2)12-29-21(15-4-6-17(23)7-5-15)27-28-22(29)32-13-20(30)26-25-11-16-10-18(24)8-9-19(16)31-3/h4-11H,1,12-13H2,2-3H3,(H,26,30)/b25-11+
InChIKeyNWEOEPFGZKHSCL-OPEKNORGSA-N
MW579.32 g/mol
LogP5.30
Rot. Bonds9

About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6891939) has the molecular formula C22H21Br2N5O2S and a molecular weight of 579.32 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6891939
Molecular FormulaC22H21Br2N5O2S
Molecular Weight579.32 g/mol
Exact Mass576.98
IUPAC NameN-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2OC)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C22H21Br2N5O2S/c1-14(2)12-29-21(15-4-6-17(23)7-5-15)27-28-22(29)32-13-20(30)26-25-11-16-10-18(24)8-9-19(16)31-3/h4-11H,1,12-13H2,2-3H3,(H,26,30)/b25-11+
InChIKeyNWEOEPFGZKHSCL-OPEKNORGSA-N
XLogP5.30
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.32
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6891939) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2OC)nnc1-c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NWEOEPFGZKHSCL-OPEKNORGSA-N. The full InChI is InChI=1S/C22H21Br2N5O2S/c1-14(2)12-29-21(15-4-6-17(23)7-5-15)27-28-22(29)32-13-20(30)26-25-11-16-10-18(24)8-9-19(16)31-3/h4-11H,1,12-13H2,2-3H3,(H,26,30)/b25-11+.
What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 579.32 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6891939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).