1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone

C22H23N5O5S — CID 4679305

IUPAC1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)c3ccc4ncsc4c3)CCO2)n1
InChIInChI=1S/C22H23N5O5S/c1-3-8-30-20-24-21(31-9-4-2)26-22(25-20)32-13-16-12-27(7-10-29-16)19(28)15-5-6-17-18(11-15)33-14-23-17/h3-6,11,14,16H,1-2,7-10,12-13H2
InChIKeyQRTIKODZALEUIC-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.53
Rot. Bonds10

About 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone

1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone (PubChem CID 4679305) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone
PubChem CID4679305
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone
SMILESC=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)c3ccc4ncsc4c3)CCO2)n1
InChIInChI=1S/C22H23N5O5S/c1-3-8-30-20-24-21(31-9-4-2)26-22(25-20)32-13-16-12-27(7-10-29-16)19(28)15-5-6-17-18(11-15)33-14-23-17/h3-6,11,14,16H,1-2,7-10,12-13H2
InChIKeyQRTIKODZALEUIC-UHFFFAOYSA-N
XLogP2.53
TPSA108.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone (CID 4679305) is 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone is C=CCOc1nc(OCC=C)nc(OCC2CN(C(=O)c3ccc4ncsc4c3)CCO2)n1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone?
The InChIKey is QRTIKODZALEUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-8-30-20-24-21(31-9-4-2)26-22(25-20)32-13-16-12-27(7-10-29-16)19(28)15-5-6-17-18(11-15)33-14-23-17/h3-6,11,14,16H,1-2,7-10,12-13H2.
What are the key properties of 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone?
1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone has a molecular weight of 469.52 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]morpholin-4-yl]methanone is sourced from PubChem (CID 4679305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).