(E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one

C21H15NOS — CID 2326820

IUPAC(E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15NOS/c23-21(15-14-16-8-2-1-3-9-16)22-17-10-4-6-12-19(17)24-20-13-7-5-11-18(20)22/h1-15H/b15-14+
InChIKeyISOJHRMKEGMVKU-CCEZHUSRSA-N
MW329.42 g/mol
LogP5.53
Rot. Bonds2

About (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one

(E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one (PubChem CID 2326820) has the molecular formula C21H15NOS and a molecular weight of 329.42 g/mol. Its IUPAC name is (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one
PubChem CID2326820
Molecular FormulaC21H15NOS
Molecular Weight329.42 g/mol
Exact Mass329.09
IUPAC Name(E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15NOS/c23-21(15-14-16-8-2-1-3-9-16)22-17-10-4-6-12-19(17)24-20-13-7-5-11-18(20)22/h1-15H/b15-14+
InChIKeyISOJHRMKEGMVKU-CCEZHUSRSA-N
XLogP5.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one (CID 2326820) is (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one?
The InChIKey is ISOJHRMKEGMVKU-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H15NOS/c23-21(15-14-16-8-2-1-3-9-16)22-17-10-4-6-12-19(17)24-20-13-7-5-11-18(20)22/h1-15H/b15-14+.
What are the key properties of (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one?
(E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one has a molecular weight of 329.42 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenothiazin-10-yl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 2326820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).