(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one

C28H27NOS — CID 19544577

IUPAC(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C28H27NOS/c1-2-3-5-10-22(19-21-11-6-4-7-12-21)15-17-26(30)23-16-18-28-25(20-23)29-24-13-8-9-14-27(24)31-28/h4,6-9,11-20,29H,2-3,5,10H2,1H3/b17-15+,22-19-
InChIKeyHUBSPLGWFHBGHJ-WIGISAIBSA-N
MW425.60 g/mol
LogP8.30
Rot. Bonds8

About (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one

(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one (PubChem CID 19544577) has the molecular formula C28H27NOS and a molecular weight of 425.60 g/mol. Its IUPAC name is (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one.

Molecular Properties

Compound Name(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
PubChem CID19544577
Molecular FormulaC28H27NOS
Molecular Weight425.60 g/mol
Exact Mass425.18
IUPAC Name(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C28H27NOS/c1-2-3-5-10-22(19-21-11-6-4-7-12-21)15-17-26(30)23-16-18-28-25(20-23)29-24-13-8-9-14-27(24)31-28/h4,6-9,11-20,29H,2-3,5,10H2,1H3/b17-15+,22-19-
InChIKeyHUBSPLGWFHBGHJ-WIGISAIBSA-N
XLogP8.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one?
The IUPAC name of (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one (CID 19544577) is (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one.
What is the SMILES notation for (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one?
The canonical SMILES for (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one is CCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one?
The InChIKey is HUBSPLGWFHBGHJ-WIGISAIBSA-N. The full InChI is InChI=1S/C28H27NOS/c1-2-3-5-10-22(19-21-11-6-4-7-12-21)15-17-26(30)23-16-18-28-25(20-23)29-24-13-8-9-14-27(24)31-28/h4,6-9,11-20,29H,2-3,5,10H2,1H3/b17-15+,22-19-.
What are the key properties of (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one?
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one has a molecular weight of 425.60 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one is sourced from PubChem (CID 19544577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).