2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate

C23H22N2O4S — CID 74005298

IUPAC2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESO=C(OCCN1CCOCC1)c1ccc(C=CC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H22N2O4S/c26-20(22-24-19-3-1-2-4-21(19)30-22)10-7-17-5-8-18(9-6-17)23(27)29-16-13-25-11-14-28-15-12-25/h1-10H,11-16H2
InChIKeyWCYYKYPNGNPPJP-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.68
Rot. Bonds7

About 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate

2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 74005298) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID74005298
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESO=C(OCCN1CCOCC1)c1ccc(C=CC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H22N2O4S/c26-20(22-24-19-3-1-2-4-21(19)30-22)10-7-17-5-8-18(9-6-17)23(27)29-16-13-25-11-14-28-15-12-25/h1-10H,11-16H2
InChIKeyWCYYKYPNGNPPJP-UHFFFAOYSA-N
XLogP3.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate (CID 74005298) is 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate is O=C(OCCN1CCOCC1)c1ccc(C=CC(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is WCYYKYPNGNPPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-20(22-24-19-3-1-2-4-21(19)30-22)10-7-17-5-8-18(9-6-17)23(27)29-16-13-25-11-14-28-15-12-25/h1-10H,11-16H2.
What are the key properties of 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate?
2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 422.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-[3-(1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 74005298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).