(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid

C12H12N2O4S — CID 54868379

IUPAC(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
SMILESNC(=O)CSc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H12N2O4S/c13-10(15)7-19-9-4-2-1-3-8(9)14-11(16)5-6-12(17)18/h1-6H,7H2,(H2,13,15)(H,14,16)(H,17,18)/b6-5+
InChIKeyUQFJITAROIOTFP-AATRIKPKSA-N
MW280.31 g/mol
LogP0.84
Rot. Bonds6

About (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 54868379) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID54868379
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
SMILESNC(=O)CSc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H12N2O4S/c13-10(15)7-19-9-4-2-1-3-8(9)14-11(16)5-6-12(17)18/h1-6H,7H2,(H2,13,15)(H,14,16)(H,17,18)/b6-5+
InChIKeyUQFJITAROIOTFP-AATRIKPKSA-N
XLogP0.84
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 78810129
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46636723
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110
2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974553
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 60607360
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
CID 62727753
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76877643
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
CID 65225017

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid (CID 54868379) is (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid is NC(=O)CSc1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is UQFJITAROIOTFP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-10(15)7-19-9-4-2-1-3-8(9)14-11(16)5-6-12(17)18/h1-6H,7H2,(H2,13,15)(H,14,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 280.31 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54868379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).