(6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one

C18H18N2O2S — CID 5384711

IUPAC(6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESO=C1/C(=C/N2CCOCC2)CCc2nc(-c3ccccc3)sc21
InChIInChI=1S/C18H18N2O2S/c21-16-14(12-20-8-10-22-11-9-20)6-7-15-17(16)23-18(19-15)13-4-2-1-3-5-13/h1-5,12H,6-11H2/b14-12+
InChIKeyUEUFIIPMYFYONF-WYMLVPIESA-N
MW326.42 g/mol
LogP3.16
Rot. Bonds2

About (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one

(6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 5384711) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID5384711
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESO=C1/C(=C/N2CCOCC2)CCc2nc(-c3ccccc3)sc21
InChIInChI=1S/C18H18N2O2S/c21-16-14(12-20-8-10-22-11-9-20)6-7-15-17(16)23-18(19-15)13-4-2-1-3-5-13/h1-5,12H,6-11H2/b14-12+
InChIKeyUEUFIIPMYFYONF-WYMLVPIESA-N
XLogP3.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one (CID 5384711) is (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one is O=C1/C(=C/N2CCOCC2)CCc2nc(-c3ccccc3)sc21.
What is the InChIKey of (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is UEUFIIPMYFYONF-WYMLVPIESA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-16-14(12-20-8-10-22-11-9-20)6-7-15-17(16)23-18(19-15)13-4-2-1-3-5-13/h1-5,12H,6-11H2/b14-12+.
What are the key properties of (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
(6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 326.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(morpholin-4-ylmethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 5384711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).