(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one

C19H17F2NO2S — CID 18289970

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CCCSc2ccccc21
InChIInChI=1S/C19H17F2NO2S/c20-19(21)24-15-9-6-14(7-10-15)8-11-18(23)22-12-3-13-25-17-5-2-1-4-16(17)22/h1-2,4-11,19H,3,12-13H2/b11-8+
InChIKeyAIQOIGLZPRVRIP-DHZHZOJOSA-N
MW361.41 g/mol
LogP4.83
Rot. Bonds4

About (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one (PubChem CID 18289970) has the molecular formula C19H17F2NO2S and a molecular weight of 361.41 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
PubChem CID18289970
Molecular FormulaC19H17F2NO2S
Molecular Weight361.41 g/mol
Exact Mass361.09
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CCCSc2ccccc21
InChIInChI=1S/C19H17F2NO2S/c20-19(21)24-15-9-6-14(7-10-15)8-11-18(23)22-12-3-13-25-17-5-2-1-4-16(17)22/h1-2,4-11,19H,3,12-13H2/b11-8+
InChIKeyAIQOIGLZPRVRIP-DHZHZOJOSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.83
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

(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 18284496
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
(2R)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30779857
[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213
6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid
CID 175318934
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 2654587
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42975764
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 17021651
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one (CID 18289970) is (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)N1CCCSc2ccccc21.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
The InChIKey is AIQOIGLZPRVRIP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17F2NO2S/c20-19(21)24-15-9-6-14(7-10-15)8-11-18(23)22-12-3-13-25-17-5-2-1-4-16(17)22/h1-2,4-11,19H,3,12-13H2/b11-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one has a molecular weight of 361.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 18289970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).