4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide

C22H22BrClN2O3S — CID 19206013

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19206013) has the molecular formula C22H22BrClN2O3S and a molecular weight of 509.85 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19206013
• Molecular Formula: C22H22BrClN2O3S
• Molecular Weight: 509.85 g/mol
• Exact Mass: 508.02
• IUPAC Name: 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCCOc3cc(C)c(Cl)c(C)c3Br)n2)cc1
• InChI: InChI=1S/C22H22BrClN2O3S/c1-13-11-18(20(23)14(2)21(13)24)29-10-4-5-19(27)26-22-25-17(12-30-22)15-6-8-16(28-3)9-7-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,25,26,27)
• InChIKey: AZTWAMYJEFUYTH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.85
LogP ≤ 5	6.65
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 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide (CID 19206013) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide is COc1ccc(-c2csc(NC(=O)CCCOc3cc(C)c(Cl)c(C)c3Br)n2)cc1.

What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is AZTWAMYJEFUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O3S/c1-13-11-18(20(23)14(2)21(13)24)29-10-4-5-19(27)26-22-25-17(12-30-22)15-6-8-16(28-3)9-7-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,25,26,27).

What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 509.85 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19206013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).