(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C18H16FNOS — CID 18284496

IUPAC(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCCSc2ccccc21
InChIInChI=1S/C18H16FNOS/c19-15-9-6-14(7-10-15)8-11-18(21)20-12-3-13-22-17-5-2-1-4-16(17)20/h1-2,4-11H,3,12-13H2/b11-8+
InChIKeyBJGROFHPNFNVHY-DHZHZOJOSA-N
MW313.40 g/mol
LogP4.37
Rot. Bonds2

About (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 18284496) has the molecular formula C18H16FNOS and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID18284496
Molecular FormulaC18H16FNOS
Molecular Weight313.40 g/mol
Exact Mass313.09
IUPAC Name(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCCSc2ccccc21
InChIInChI=1S/C18H16FNOS/c19-15-9-6-14(7-10-15)8-11-18(21)20-12-3-13-22-17-5-2-1-4-16(17)20/h1-2,4-11H,3,12-13H2/b11-8+
InChIKeyBJGROFHPNFNVHY-DHZHZOJOSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.37
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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Related Compounds

(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
CID 18289970
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 18189914
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 7678621
(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
CID 15533131
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 18284496) is (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCCSc2ccccc21.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is BJGROFHPNFNVHY-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16FNOS/c19-15-9-6-14(7-10-15)8-11-18(21)20-12-3-13-22-17-5-2-1-4-16(17)20/h1-2,4-11H,3,12-13H2/b11-8+.
What are the key properties of (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 313.40 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 18284496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).