N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide

C17H21BrClN3O3S — CID 71627013

About N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide

N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide (PubChem CID 71627013) has the molecular formula C17H21BrClN3O3S and a molecular weight of 462.80 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide.

Molecular Properties

• Compound Name: N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide
• PubChem CID: 71627013
• Molecular Formula: C17H21BrClN3O3S
• Molecular Weight: 462.80 g/mol
• Exact Mass: 461.02
• IUPAC Name: N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide
• SMILES: Br.CC(=O)Nc1nc(C(C)(C)C)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C17H20ClN3O3S.BrH/c1-10(22)19-16-20-15(17(2,3)4)14(25-16)13(9-21(23)24)11-5-7-12(18)8-6-11;/h5-8,13H,9H2,1-4H3,(H,19,20,22);1H
• InChIKey: YAXFBPKHTZEJBN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide?

The IUPAC name of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide (CID 71627013) is N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide.

What is the SMILES notation for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide?

The canonical SMILES for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide is Br.CC(=O)Nc1nc(C(C)(C)C)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)s1.

What is the InChIKey of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide?

The InChIKey is YAXFBPKHTZEJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S.BrH/c1-10(22)19-16-20-15(17(2,3)4)14(25-16)13(9-21(23)24)11-5-7-12(18)8-6-11;/h5-8,13H,9H2,1-4H3,(H,19,20,22);1H.

What are the key properties of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide?

N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide has a molecular weight of 462.80 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide is sourced from PubChem (CID 71627013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).