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

C21H22BrN5O3S — CID 6884419

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(OC)c(Br)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22BrN5O3S/c1-4-27-20(15-6-8-16(29-2)9-7-15)25-26-21(27)31-13-19(28)24-23-12-14-5-10-18(30-3)17(22)11-14/h5-12H,4,13H2,1-3H3,(H,24,28)/b23-12+
InChIKeyGNJZWZWPUKVAAN-FSJBWODESA-N
MW504.41 g/mol
LogP3.99
Rot. Bonds9

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6884419) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6884419
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccc(OC)c(Br)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22BrN5O3S/c1-4-27-20(15-6-8-16(29-2)9-7-15)25-26-21(27)31-13-19(28)24-23-12-14-5-10-18(30-3)17(22)11-14/h5-12H,4,13H2,1-3H3,(H,24,28)/b23-12+
InChIKeyGNJZWZWPUKVAAN-FSJBWODESA-N
XLogP3.99
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6884419) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(Br)c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GNJZWZWPUKVAAN-FSJBWODESA-N. The full InChI is InChI=1S/C21H22BrN5O3S/c1-4-27-20(15-6-8-16(29-2)9-7-15)25-26-21(27)31-13-19(28)24-23-12-14-5-10-18(30-3)17(22)11-14/h5-12H,4,13H2,1-3H3,(H,24,28)/b23-12+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 504.41 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6884419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).