2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

C33H47ClN2O3S — CID 56999400

About 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 56999400) has the molecular formula C33H47ClN2O3S and a molecular weight of 587.27 g/mol. Its IUPAC name is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 56999400
• Molecular Formula: C33H47ClN2O3S
• Molecular Weight: 587.27 g/mol
• Exact Mass: 586.30
• IUPAC Name: 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)c(Cl)c1
• InChI: InChI=1S/C33H47ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36/h14-15,17-20,22-23H,3-13,16,21,24-26H2,1-2H3,(H,35,37)
• InChIKey: RLZKBKMJUONQAV-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.27
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 56999400) is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=C(C)SC2)c(Cl)c1.

What is the InChIKey of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The InChIKey is RLZKBKMJUONQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-29-19-20-32(30(34)22-29)39-25-33(37)35-31-18-15-14-17-28(31)24-36-23-27(2)40-26-36/h14-15,17-20,22-23H,3-13,16,21,24-26H2,1-2H3,(H,35,37).

What are the key properties of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 587.27 g/mol, XLogP of 9.81, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 56999400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).