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

C23H27N5O4S — CID 6880047

IUPACN-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1OC
InChIInChI=1S/C23H27N5O4S/c1-5-28-22(17-8-10-18(30-3)11-9-17)26-27-23(28)33-15-21(29)25-24-14-16-7-12-19(32-6-2)20(13-16)31-4/h7-14H,5-6,15H2,1-4H3,(H,25,29)/b24-14+
InChIKeyGVHBITBPHGFZAI-ZVHZXABRSA-N
MW469.57 g/mol
LogP3.62
Rot. Bonds11

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

N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6880047) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6880047
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1OC
InChIInChI=1S/C23H27N5O4S/c1-5-28-22(17-8-10-18(30-3)11-9-17)26-27-23(28)33-15-21(29)25-24-14-16-7-12-19(32-6-2)20(13-16)31-4/h7-14H,5-6,15H2,1-4H3,(H,25,29)/b24-14+
InChIKeyGVHBITBPHGFZAI-ZVHZXABRSA-N
XLogP3.62
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6880047) is N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1OC.
What is the InChIKey of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GVHBITBPHGFZAI-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-5-28-22(17-8-10-18(30-3)11-9-17)26-27-23(28)33-15-21(29)25-24-14-16-7-12-19(32-6-2)20(13-16)31-4/h7-14H,5-6,15H2,1-4H3,(H,25,29)/b24-14+.
What are the key properties of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6880047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).