(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid

C18H16FNO4S — CID 16633936

IUPAC(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
SMILESCOc1ccc(NC(=O)CS/C(=C/c2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C18H16FNO4S/c1-24-15-8-6-14(7-9-15)20-17(21)11-25-16(18(22)23)10-12-2-4-13(19)5-3-12/h2-10H,11H2,1H3,(H,20,21)(H,22,23)/b16-10+
InChIKeyAPZDEPVRGCMUBT-MHWRWJLKSA-N
MW361.39 g/mol
LogP3.63
Rot. Bonds7

About (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid

(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid (PubChem CID 16633936) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
PubChem CID16633936
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
SMILESCOc1ccc(NC(=O)CS/C(=C/c2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C18H16FNO4S/c1-24-15-8-6-14(7-9-15)20-17(21)11-25-16(18(22)23)10-12-2-4-13(19)5-3-12/h2-10H,11H2,1H3,(H,20,21)(H,22,23)/b16-10+
InChIKeyAPZDEPVRGCMUBT-MHWRWJLKSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
CID 16633924
(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid
CID 16633915
(Z)-3-(4-fluorophenyl)-2-methoxy-N-(4-methoxyphenyl)prop-2-enamide
CID 56968407
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-(N-[2-(4-fluoroanilino)-2-oxoethyl]-4-methoxyanilino)-N-(4-fluorophenyl)acetamide
CID 55483246
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9164992
2-[(4-fluorophenyl)methylamino]-N-[2-(4-methoxyanilino)-2-oxoethyl]acetamide
CID 24718593

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid (CID 16633936) is (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid is COc1ccc(NC(=O)CS/C(=C/c2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
The InChIKey is APZDEPVRGCMUBT-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-24-15-8-6-14(7-9-15)20-17(21)11-25-16(18(22)23)10-12-2-4-13(19)5-3-12/h2-10H,11H2,1H3,(H,20,21)(H,22,23)/b16-10+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid has a molecular weight of 361.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 16633936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).