2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C28H28ClN5O5S — CID 6072385

IUPAC2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(OC)c(OC)c3OC)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O5S/c1-5-39-22-13-11-21(12-14-22)34-27(18-6-9-20(29)10-7-18)32-33-28(34)40-17-24(35)31-30-16-19-8-15-23(36-2)26(38-4)25(19)37-3/h6-16H,5,17H2,1-4H3,(H,31,35)/b30-16-
InChIKeyJAMUDSSDWGJNMM-UHBFCERESA-N
MW582.08 g/mol
LogP5.25
Rot. Bonds12

About 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6072385) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID6072385
Molecular FormulaC28H28ClN5O5S
Molecular Weight582.08 g/mol
Exact Mass581.15
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(OC)c(OC)c3OC)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O5S/c1-5-39-22-13-11-21(12-14-22)34-27(18-6-9-20(29)10-7-18)32-33-28(34)40-17-24(35)31-30-16-19-8-15-23(36-2)26(38-4)25(19)37-3/h6-16H,5,17H2,1-4H3,(H,31,35)/b30-16-
InChIKeyJAMUDSSDWGJNMM-UHBFCERESA-N
XLogP5.25
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868551
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6869619
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3971642
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6887376
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135642047
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863132
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6867271
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6869640
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6862855
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6867048
N-[(E)-(4-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6869862
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1419224

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 6072385) is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(OC)c(OC)c3OC)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is JAMUDSSDWGJNMM-UHBFCERESA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c1-5-39-22-13-11-21(12-14-22)34-27(18-6-9-20(29)10-7-18)32-33-28(34)40-17-24(35)31-30-16-19-8-15-23(36-2)26(38-4)25(19)37-3/h6-16H,5,17H2,1-4H3,(H,31,35)/b30-16-.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 582.08 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6072385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).