(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C25H21NO5S — CID 2360253

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1OC
InChIInChI=1S/C25H21NO5S/c1-29-20-11-7-8-17(25(20)30-2)14-15-24(28)31-16-23(27)26-18-9-3-5-12-21(18)32-22-13-6-4-10-19(22)26/h3-15H,16H2,1-2H3/b15-14+
InChIKeyJUXNRTDSRKKRFM-CCEZHUSRSA-N
MW447.51 g/mol
LogP5.09
Rot. Bonds6

About (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 2360253) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID2360253
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1OC
InChIInChI=1S/C25H21NO5S/c1-29-20-11-7-8-17(25(20)30-2)14-15-24(28)31-16-23(27)26-18-9-3-5-12-21(18)32-22-13-6-4-10-19(22)26/h3-15H,16H2,1-2H3/b15-14+
InChIKeyJUXNRTDSRKKRFM-CCEZHUSRSA-N
XLogP5.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587163
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3879705
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 2360253) is (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1OC.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JUXNRTDSRKKRFM-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-29-20-11-7-8-17(25(20)30-2)14-15-24(28)31-16-23(27)26-18-9-3-5-12-21(18)32-22-13-6-4-10-19(22)26/h3-15H,16H2,1-2H3/b15-14+.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 447.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2360253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).