(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid

C17H13ClFNO3S — CID 16633924

IUPAC(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
SMILESO=C(CS/C(=C/c1ccc(Cl)cc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO3S/c18-12-3-1-11(2-4-12)9-15(17(22)23)24-10-16(21)20-14-7-5-13(19)6-8-14/h1-9H,10H2,(H,20,21)(H,22,23)/b15-9+
InChIKeyGZAOPVRHSPBVHL-OQLLNIDSSA-N
MW365.81 g/mol
LogP4.28
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid

(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid (PubChem CID 16633924) has the molecular formula C17H13ClFNO3S and a molecular weight of 365.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
PubChem CID16633924
Molecular FormulaC17H13ClFNO3S
Molecular Weight365.81 g/mol
Exact Mass365.03
IUPAC Name(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
SMILESO=C(CS/C(=C/c1ccc(Cl)cc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO3S/c18-12-3-1-11(2-4-12)9-15(17(22)23)24-10-16(21)20-14-7-5-13(19)6-8-14/h1-9H,10H2,(H,20,21)(H,22,23)/b15-9+
InChIKeyGZAOPVRHSPBVHL-OQLLNIDSSA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
CID 16633936
(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid
CID 16633915
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid
CID 71832053
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium
CID 2113962
2-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 1193965
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 993101
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid (CID 16633924) is (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid is O=C(CS/C(=C/c1ccc(Cl)cc1)C(=O)O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
The InChIKey is GZAOPVRHSPBVHL-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13ClFNO3S/c18-12-3-1-11(2-4-12)9-15(17(22)23)24-10-16(21)20-14-7-5-13(19)6-8-14/h1-9H,10H2,(H,20,21)(H,22,23)/b15-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid?
(E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid has a molecular weight of 365.81 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 16633924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).