1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one

C32H45ClN2O6S — CID 144714686

About 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one

1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one (PubChem CID 144714686) has the molecular formula C32H45ClN2O6S and a molecular weight of 621.24 g/mol. Its IUPAC name is 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one.

Molecular Properties

• Compound Name: 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one
• PubChem CID: 144714686
• Molecular Formula: C32H45ClN2O6S
• Molecular Weight: 621.24 g/mol
• Exact Mass: 620.27
• IUPAC Name: 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one
• SMILES: C=C(O)CCC(C)=O.CCOCCN(CCCOc1ccc(OC)cc1C1Sc2cc(Cl)ccc2N1C(C)=O)C(C)C
• InChI: InChI=1S/C26H35ClN2O4S.C6H10O2/c1-6-32-15-13-28(18(2)3)12-7-14-33-24-11-9-21(31-5)17-22(24)26-29(19(4)30)23-10-8-20(27)16-25(23)34-26;1-5(7)3-4-6(2)8/h8-11,16-18,26H,6-7,12-15H2,1-5H3;7H,1,3-4H2,2H3
• InChIKey: YQVJBYROIVZMRL-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.24
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one?

The IUPAC name of 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one (CID 144714686) is 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one.

What is the SMILES notation for 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one?

The canonical SMILES for 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one is C=C(O)CCC(C)=O.CCOCCN(CCCOc1ccc(OC)cc1C1Sc2cc(Cl)ccc2N1C(C)=O)C(C)C.

What is the InChIKey of 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one?

The InChIKey is YQVJBYROIVZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4S.C6H10O2/c1-6-32-15-13-28(18(2)3)12-7-14-33-24-11-9-21(31-5)17-22(24)26-29(19(4)30)23-10-8-20(27)16-25(23)34-26;1-5(7)3-4-6(2)8/h8-11,16-18,26H,6-7,12-15H2,1-5H3;7H,1,3-4H2,2H3.

What are the key properties of 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one?

1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one has a molecular weight of 621.24 g/mol, XLogP of 7.45, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-2-[2-[3-[2-ethoxyethyl(propan-2-yl)amino]propoxy]-5-methoxyphenyl]-2H-1,3-benzothiazol-3-yl]ethanone;5-hydroxyhex-5-en-2-one is sourced from PubChem (CID 144714686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).