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

C13H13NO5S — CID 22784594

IUPAC(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CSc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H13NO5S/c1-19-13(18)8-20-10-4-2-9(3-5-10)14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyNWILWODLOQPRBA-VOTSOKGWSA-N
MW295.32 g/mol
LogP1.53
Rot. Bonds6

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

(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22784594) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22784594
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CSc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H13NO5S/c1-19-13(18)8-20-10-4-2-9(3-5-10)14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyNWILWODLOQPRBA-VOTSOKGWSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784725
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
CID 22786162
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047
(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784722
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
CID 102267327
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713252

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid (CID 22784594) is (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid is COC(=O)CSc1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is NWILWODLOQPRBA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-19-13(18)8-20-10-4-2-9(3-5-10)14-11(15)6-7-12(16)17/h2-7H,8H2,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 295.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22784594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).