4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

C14H13BrFNO3S — CID 78979484

IUPAC4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C14H13BrFNO3S/c15-10-2-3-11(16)9(7-10)1-4-13(18)17-5-6-21-8-12(17)14(19)20/h1-4,7,12H,5-6,8H2,(H,19,20)/b4-1+
InChIKeyRLGHFHVJQPLXLC-DAFODLJHSA-N
MW374.23 g/mol
LogP2.63
Rot. Bonds3

About 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979484) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979484
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C14H13BrFNO3S/c15-10-2-3-11(16)9(7-10)1-4-13(18)17-5-6-21-8-12(17)14(19)20/h1-4,7,12H,5-6,8H2,(H,19,20)/b4-1+
InChIKeyRLGHFHVJQPLXLC-DAFODLJHSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.63
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

4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979510
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979616
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 82901000
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
(5-bromo-2-fluorophenyl)-(4-methylthiomorpholin-3-yl)methanone
CID 103595395
4-[(2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82901283

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (CID 78979484) is 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is RLGHFHVJQPLXLC-DAFODLJHSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c15-10-2-3-11(16)9(7-10)1-4-13(18)17-5-6-21-8-12(17)14(19)20/h1-4,7,12H,5-6,8H2,(H,19,20)/b4-1+.
What are the key properties of 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 374.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).