(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate

C18H15NO3S — CID 4999906

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
SMILESCC=CC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H15NO3S/c1-2-7-18(21)22-12-17(20)19-13-8-3-5-10-15(13)23-16-11-6-4-9-14(16)19/h2-11H,12H2,1H3
InChIKeyZSHPDMHBQWEXHS-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.94
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate

(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate (PubChem CID 4999906) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
PubChem CID4999906
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
SMILESCC=CC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H15NO3S/c1-2-7-18(21)22-12-17(20)19-13-8-3-5-10-15(13)23-16-11-6-4-9-14(16)19/h2-11H,12H2,1H3
InChIKeyZSHPDMHBQWEXHS-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2360253
(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3879705
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
(2-oxo-2-phenothiazin-10-ylethyl) 2-phenoxypropanoate
CID 23848966
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,6-dichlorophenyl)acetate
CID 3608464
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate (CID 4999906) is (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate is CC=CC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate?
The InChIKey is ZSHPDMHBQWEXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-2-7-18(21)22-12-17(20)19-13-8-3-5-10-15(13)23-16-11-6-4-9-14(16)19/h2-11H,12H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate?
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate has a molecular weight of 325.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate is sourced from PubChem (CID 4999906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).