N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide

C25H24ClN5O3S — CID 121038566

About N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide

N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide (PubChem CID 121038566) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide
• PubChem CID: 121038566
• Molecular Formula: C25H24ClN5O3S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide
• SMILES: CCC(=O)Nc1ccc(C(=O)NCCNC(=O)Cc2csc3nc(-c4ccc(Cl)cc4)cn23)cc1
• InChI: InChI=1S/C25H24ClN5O3S/c1-2-22(32)29-19-9-5-17(6-10-19)24(34)28-12-11-27-23(33)13-20-15-35-25-30-21(14-31(20)25)16-3-7-18(26)8-4-16/h3-10,14-15H,2,11-13H2,1H3,(H,27,33)(H,28,34)(H,29,32)
• InChIKey: ILSOPAQENIKIGO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 104.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide?

The IUPAC name of N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide (CID 121038566) is N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide.

What is the SMILES notation for N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide?

The canonical SMILES for N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)NCCNC(=O)Cc2csc3nc(-c4ccc(Cl)cc4)cn23)cc1.

What is the InChIKey of N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide?

The InChIKey is ILSOPAQENIKIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-2-22(32)29-19-9-5-17(6-10-19)24(34)28-12-11-27-23(33)13-20-15-35-25-30-21(14-31(20)25)16-3-7-18(26)8-4-16/h3-10,14-15H,2,11-13H2,1H3,(H,27,33)(H,28,34)(H,29,32).

What are the key properties of N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide?

N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide has a molecular weight of 510.02 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]ethyl]-4-(propanoylamino)benzamide is sourced from PubChem (CID 121038566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).