(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C26H26N6O4S2 — CID 6041005

About (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 6041005) has the molecular formula C26H26N6O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• PubChem CID: 6041005
• Molecular Formula: C26H26N6O4S2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.15
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1OC
• InChI: InChI=1S/C26H26N6O4S2/c1-32-22(14-27-23(33)12-10-17-9-11-20(35-2)21(13-17)36-3)30-31-26(32)38-16-24(34)29-25-28-19(15-37-25)18-7-5-4-6-8-18/h4-13,15H,14,16H2,1-3H3,(H,27,33)(H,28,29,34)/b12-10+
• InChIKey: MRWNXOJXXFEVKN-ZRDIBKRKSA-N
• XLogP: 4.02
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 6041005) is (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

The InChIKey is MRWNXOJXXFEVKN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H26N6O4S2/c1-32-22(14-27-23(33)12-10-17-9-11-20(35-2)21(13-17)36-3)30-31-26(32)38-16-24(34)29-25-28-19(15-37-25)18-7-5-4-6-8-18/h4-13,15H,14,16H2,1-3H3,(H,27,33)(H,28,29,34)/b12-10+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 550.67 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 6041005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).