(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid

C18H17NO3S — CID 16633915

IUPAC(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid
SMILESCc1ccc(NC(=O)CS/C(=C/c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO3S/c1-13-7-9-15(10-8-13)19-17(20)12-23-16(18(21)22)11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/b16-11+
InChIKeySOWSDYDSMIREGH-LFIBNONCSA-N
MW327.41 g/mol
LogP3.79
Rot. Bonds6

About (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid

(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid (PubChem CID 16633915) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid
PubChem CID16633915
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid
SMILESCc1ccc(NC(=O)CS/C(=C/c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO3S/c1-13-7-9-15(10-8-13)19-17(20)12-23-16(18(21)22)11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/b16-11+
InChIKeySOWSDYDSMIREGH-LFIBNONCSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.79
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-chlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
CID 16633924
(E)-3-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylprop-2-enoic acid
CID 16633936
N-(4-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 2118628
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-ethylsulfanyl-3-phenylprop-2-enoic acid
CID 57205662
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580438
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7747387

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid (CID 16633915) is (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid is Cc1ccc(NC(=O)CS/C(=C/c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid?
The InChIKey is SOWSDYDSMIREGH-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13-7-9-15(10-8-13)19-17(20)12-23-16(18(21)22)11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)/b16-11+.
What are the key properties of (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid?
(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid has a molecular weight of 327.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 16633915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).