(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate

C21H14BrNO4S — CID 3879705

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)o1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14BrNO4S/c22-19-11-9-14(27-19)10-12-21(25)26-13-20(24)23-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)23/h1-12H,13H2
InChIKeyFVUPDBROZNVHIP-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.43
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate

(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 3879705) has the molecular formula C21H14BrNO4S and a molecular weight of 456.32 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID3879705
Molecular FormulaC21H14BrNO4S
Molecular Weight456.32 g/mol
Exact Mass454.98
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)o1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14BrNO4S/c22-19-11-9-14(27-19)10-12-21(25)26-13-20(24)23-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)23/h1-12H,13H2
InChIKeyFVUPDBROZNVHIP-UHFFFAOYSA-N
XLogP5.43
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.43
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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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
(2-oxo-2-phenothiazin-10-ylethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2360253
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953420
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019117
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46817414
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5033292
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate (CID 3879705) is (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate is O=C(C=Cc1ccc(Br)o1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is FVUPDBROZNVHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO4S/c22-19-11-9-14(27-19)10-12-21(25)26-13-20(24)23-15-5-1-3-7-17(15)28-18-8-4-2-6-16(18)23/h1-12H,13H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 456.32 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3879705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).