[3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate

C25H30BrN3O4S2 — CID 155320418

About [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate

[3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate (PubChem CID 155320418) has the molecular formula C25H30BrN3O4S2 and a molecular weight of 580.57 g/mol. Its IUPAC name is [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate
• PubChem CID: 155320418
• Molecular Formula: C25H30BrN3O4S2
• Molecular Weight: 580.57 g/mol
• Exact Mass: 579.09
• IUPAC Name: [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate
• SMILES: CC(C)(C)C1CCc2nc3sc(C(=O)NC(CCOS(C)(=O)=O)c4ccc(Br)cc4)nc3cc2C1
• InChI: InChI=1S/C25H30BrN3O4S2/c1-25(2,3)17-7-10-19-16(13-17)14-21-23(28-19)34-24(29-21)22(30)27-20(11-12-33-35(4,31)32)15-5-8-18(26)9-6-15/h5-6,8-9,14,17,20H,7,10-13H2,1-4H3,(H,27,30)
• InChIKey: PCQNFCIOUOKLRL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate?

The IUPAC name of [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate (CID 155320418) is [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate.

What is the SMILES notation for [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate?

The canonical SMILES for [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate is CC(C)(C)C1CCc2nc3sc(C(=O)NC(CCOS(C)(=O)=O)c4ccc(Br)cc4)nc3cc2C1.

What is the InChIKey of [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate?

The InChIKey is PCQNFCIOUOKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4S2/c1-25(2,3)17-7-10-19-16(13-17)14-21-23(28-19)34-24(29-21)22(30)27-20(11-12-33-35(4,31)32)15-5-8-18(26)9-6-15/h5-6,8-9,14,17,20H,7,10-13H2,1-4H3,(H,27,30).

What are the key properties of [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate?

[3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate has a molecular weight of 580.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate is sourced from PubChem (CID 155320418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).