[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

C25H19ClN2O4S — CID 42985238

IUPAC[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H19ClN2O4S/c1-16(29)27-19(13-17-7-3-2-4-8-17)25(31)32-15-24(30)28-20-9-5-6-10-22(20)33-23-12-11-18(26)14-21(23)28/h2-14H,15H2,1H3,(H,27,29)/b19-13+
InChIKeyXPQSOMGINWHHGT-CPNJWEJPSA-N
MW478.96 g/mol
LogP5.19
Rot. Bonds5

About [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 42985238) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID42985238
Molecular FormulaC25H19ClN2O4S
Molecular Weight478.96 g/mol
Exact Mass478.08
IUPAC Name[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H19ClN2O4S/c1-16(29)27-19(13-17-7-3-2-4-8-17)25(31)32-15-24(30)28-20-9-5-6-10-22(20)33-23-12-11-18(26)14-21(23)28/h2-14H,15H2,1H3,(H,27,29)/b19-13+
InChIKeyXPQSOMGINWHHGT-CPNJWEJPSA-N
XLogP5.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)ethyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554951
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 4853133
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7553457
propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554976
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
[(2R)-1-(2-chlorophenothiazin-10-yl)-1-oxopropan-2-yl] acetate
CID 9119323
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610042

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 42985238) is [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is XPQSOMGINWHHGT-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c1-16(29)27-19(13-17-7-3-2-4-8-17)25(31)32-15-24(30)28-20-9-5-6-10-22(20)33-23-12-11-18(26)14-21(23)28/h2-14H,15H2,1H3,(H,27,29)/b19-13+.
What are the key properties of [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 478.96 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 42985238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).