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

C22H20ClN5O7S — CID 71626014

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

N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (PubChem CID 71626014) has the molecular formula C22H20ClN5O7S and a molecular weight of 533.95 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
• PubChem CID: 71626014
• Molecular Formula: C22H20ClN5O7S
• Molecular Weight: 533.95 g/mol
• Exact Mass: 533.08
• IUPAC Name: N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
• SMILES: CC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1C(C[N+](=O)[O-])c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClN5O7S/c1-22(2,3)19-18(17(11-26(30)31)12-4-6-14(23)7-5-12)36-21(24-19)25-20(29)13-8-15(27(32)33)10-16(9-13)28(34)35/h4-10,17H,11H2,1-3H3,(H,24,25,29)
• InChIKey: LUHYWVGUBIVJIZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 171.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.95
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3,5-dinitrobenzamide?

The IUPAC name of N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (CID 71626014) is N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.

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

The canonical SMILES for N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is CC(C)(C)c1nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc1C(C[N+](=O)[O-])c1ccc(Cl)cc1.

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

The InChIKey is LUHYWVGUBIVJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O7S/c1-22(2,3)19-18(17(11-26(30)31)12-4-6-14(23)7-5-12)36-21(24-19)25-20(29)13-8-15(27(32)33)10-16(9-13)28(34)35/h4-10,17H,11H2,1-3H3,(H,24,25,29).

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

N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide has a molecular weight of 533.95 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3,5-dinitrobenzamide is sourced from PubChem (CID 71626014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).