[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate

C23H27N3O4S — CID 88823146

IUPAC[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate
SMILESC#CCCCN1CC(OC(=O)CCCC=C)N(c2nc3cc(OCC)ccc3s2)C1=O
InChIInChI=1S/C23H27N3O4S/c1-4-7-9-11-21(27)30-20-16-25(14-10-8-5-2)23(28)26(20)22-24-18-15-17(29-6-3)12-13-19(18)31-22/h2,4,12-13,15,20H,1,6-11,14,16H2,3H3
InChIKeyJQZPZJNUGMHPRV-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.58
Rot. Bonds11

About [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate

[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate (PubChem CID 88823146) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate.

Molecular Properties

Compound Name[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate
PubChem CID88823146
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate
SMILESC#CCCCN1CC(OC(=O)CCCC=C)N(c2nc3cc(OCC)ccc3s2)C1=O
InChIInChI=1S/C23H27N3O4S/c1-4-7-9-11-21(27)30-20-16-25(14-10-8-5-2)23(28)26(20)22-24-18-15-17(29-6-3)12-13-19(18)31-22/h2,4,12-13,15,20H,1,6-11,14,16H2,3H3
InChIKeyJQZPZJNUGMHPRV-UHFFFAOYSA-N
XLogP4.58
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate?
The IUPAC name of [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate (CID 88823146) is [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate.
What is the SMILES notation for [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate?
The canonical SMILES for [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate is C#CCCCN1CC(OC(=O)CCCC=C)N(c2nc3cc(OCC)ccc3s2)C1=O.
What is the InChIKey of [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate?
The InChIKey is JQZPZJNUGMHPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-7-9-11-21(27)30-20-16-25(14-10-8-5-2)23(28)26(20)22-24-18-15-17(29-6-3)12-13-19(18)31-22/h2,4,12-13,15,20H,1,6-11,14,16H2,3H3.
What are the key properties of [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate?
[3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate has a molecular weight of 441.55 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethoxy-1,3-benzothiazol-2-yl)-2-oxo-1-pent-4-ynylimidazolidin-4-yl] hex-5-enoate is sourced from PubChem (CID 88823146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).