2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid

C19H16ClNO3S — CID 71832053

IUPAC2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid
SMILESO=C(CSC(=CC=Cc1ccccc1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3S/c20-15-9-11-16(12-10-15)21-18(22)13-25-17(19(23)24)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)(H,23,24)
InChIKeyLKRDACCQVSWURA-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.69
Rot. Bonds7

About 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid

2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid (PubChem CID 71832053) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid
PubChem CID71832053
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Name2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid
SMILESO=C(CSC(=CC=Cc1ccccc1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3S/c20-15-9-11-16(12-10-15)21-18(22)13-25-17(19(23)24)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)(H,23,24)
InChIKeyLKRDACCQVSWURA-UHFFFAOYSA-N
XLogP4.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
[amino-[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethylidene]azanium
CID 2113962
4-[[2-[(E)-3-phenylprop-2-enyl]sulfanylacetyl]amino]benzamide
CID 7509862
N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 22775721
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462
2-[2-(4-chloroanilino)-2-oxoethoxy]-N-phenylacetamide
CID 35270563
2-fluoro-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 168830160
2-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 2075802
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid (CID 71832053) is 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid is O=C(CSC(=CC=Cc1ccccc1)C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid?
The InChIKey is LKRDACCQVSWURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c20-15-9-11-16(12-10-15)21-18(22)13-25-17(19(23)24)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid?
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid has a molecular weight of 373.86 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 71832053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).