(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C21H13BrFNOS — CID 19544580

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H13BrFNOS/c22-15-7-8-16(23)13(11-15)5-9-19(25)14-6-10-21-18(12-14)24-17-3-1-2-4-20(17)26-21/h1-12,24H/b9-5+
InChIKeyIPOJTYHJMFMSHH-WEVVVXLNSA-N
MW426.31 g/mol
LogP6.69
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544580) has the molecular formula C21H13BrFNOS and a molecular weight of 426.31 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID19544580
Molecular FormulaC21H13BrFNOS
Molecular Weight426.31 g/mol
Exact Mass424.99
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H13BrFNOS/c22-15-7-8-16(23)13(11-15)5-9-19(25)14-6-10-21-18(12-14)24-17-3-1-2-4-20(17)26-21/h1-12,24H/b9-5+
InChIKeyIPOJTYHJMFMSHH-WEVVVXLNSA-N
XLogP6.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
(E)-3-(4-fluoroanilino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 172638878
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 6065755
(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 139237555
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
2-amino-1-(10H-phenothiazin-2-yl)ethanone
CID 170860269
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544580) is (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is IPOJTYHJMFMSHH-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H13BrFNOS/c22-15-7-8-16(23)13(11-15)5-9-19(25)14-6-10-21-18(12-14)24-17-3-1-2-4-20(17)26-21/h1-12,24H/b9-5+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 426.31 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).