3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one

C22H17NOS — CID 71367534

IUPAC3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one
SMILESCN1c2ccccc2Sc2cc(C=CC(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H17NOS/c1-23-18-9-5-6-10-21(18)25-22-15-16(11-13-19(22)23)12-14-20(24)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyYYNQECZLPDGRNE-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.82
Rot. Bonds3

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

3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 71367534) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one
PubChem CID71367534
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one
SMILESCN1c2ccccc2Sc2cc(C=CC(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H17NOS/c1-23-18-9-5-6-10-21(18)25-22-15-16(11-13-19(22)23)12-14-20(24)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyYYNQECZLPDGRNE-UHFFFAOYSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 11992074
CID 11992074
ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043155
3-[9-methyl-7-(3-oxo-3-phenylprop-1-enyl)carbazol-2-yl]-1-phenylprop-2-en-1-one
CID 71397195
(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
CID 21235336
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 54163165
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829

Frequently Asked Questions

What is the IUPAC name of 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one (CID 71367534) is 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one is CN1c2ccccc2Sc2cc(C=CC(=O)c3ccccc3)ccc21.
What is the InChIKey of 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is YYNQECZLPDGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-23-18-9-5-6-10-21(18)25-22-15-16(11-13-19(22)23)12-14-20(24)17-7-3-2-4-8-17/h2-15H,1H3.
What are the key properties of 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one?
3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-methylphenothiazin-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 71367534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).