tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate

C29H41ClN4O6S — CID 154614997

About tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate

tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate (PubChem CID 154614997) has the molecular formula C29H41ClN4O6S and a molecular weight of 609.19 g/mol. Its IUPAC name is tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate
• PubChem CID: 154614997
• Molecular Formula: C29H41ClN4O6S
• Molecular Weight: 609.19 g/mol
• Exact Mass: 608.24
• IUPAC Name: tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate
• SMILES: CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc2nc(/C=C(\C#N)C(=O)OC(C)(C)C)sc2c1
• InChI: InChI=1S/C29H41ClN4O6S/c1-29(2,3)40-27(35)22(21-31)19-26-33-24-10-9-23(20-25(24)41-26)34(4)13-16-39-28(36)32-12-15-38-18-17-37-14-8-6-5-7-11-30/h9-10,19-20H,5-8,11-18H2,1-4H3,(H,32,36)/b22-19+
• InChIKey: YNVSMMSSFQREPP-ZBJSNUHESA-N
• XLogP: 5.54
• TPSA: 123.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.19
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate (CID 154614997) is tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc2nc(/C=C(\C#N)C(=O)OC(C)(C)C)sc2c1.

What is the InChIKey of tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate?

The InChIKey is YNVSMMSSFQREPP-ZBJSNUHESA-N. The full InChI is InChI=1S/C29H41ClN4O6S/c1-29(2,3)40-27(35)22(21-31)19-26-33-24-10-9-23(20-25(24)41-26)34(4)13-16-39-28(36)32-12-15-38-18-17-37-14-8-6-5-7-11-30/h9-10,19-20H,5-8,11-18H2,1-4H3,(H,32,36)/b22-19+.

What are the key properties of tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate?

tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 609.19 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[6-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]-1,3-benzothiazol-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 154614997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).