(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid

C10H9NO3S — CID 70007709

IUPAC(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S)cc1
InChIInChI=1S/C10H9NO3S/c12-9(5-6-10(13)14)11-7-1-3-8(15)4-2-7/h1-6,15H,(H,11,12)(H,13,14)/b6-5-
InChIKeyQUKVNCUSSBLESP-WAYWQWQTSA-N
MW223.25 g/mol
LogP1.55
Rot. Bonds3

About (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid

(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid (PubChem CID 70007709) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
PubChem CID70007709
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(S)cc1
InChIInChI=1S/C10H9NO3S/c12-9(5-6-10(13)14)11-7-1-3-8(15)4-2-7/h1-6,15H,(H,11,12)(H,13,14)/b6-5-
InChIKeyQUKVNCUSSBLESP-WAYWQWQTSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-4-[4-(butanoylamino)anilino]-4-oxobut-2-enoic acid
CID 17202441

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid (CID 70007709) is (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(S)cc1.
What is the InChIKey of (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid?
The InChIKey is QUKVNCUSSBLESP-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-9(5-6-10(13)14)11-7-1-3-8(15)4-2-7/h1-6,15H,(H,11,12)(H,13,14)/b6-5-.
What are the key properties of (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid?
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid is sourced from PubChem (CID 70007709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).