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

C19H17N3O6S — CID 22786149

IUPAC(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C19H17N3O6S/c1-12-10-14(22(27)28)4-7-16(12)21-18(24)11-29-15-5-2-13(3-6-15)20-17(23)8-9-19(25)26/h2-10H,11H2,1H3,(H,20,23)(H,21,24)(H,25,26)/b9-8+
InChIKeyFZYRDIKNDWDNHX-CMDGGOBGSA-N
MW415.43 g/mol
LogP3.21
Rot. Bonds8

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

(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786149) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786149
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C19H17N3O6S/c1-12-10-14(22(27)28)4-7-16(12)21-18(24)11-29-15-5-2-13(3-6-15)20-17(23)8-9-19(25)26/h2-10H,11H2,1H3,(H,20,23)(H,21,24)(H,25,26)/b9-8+
InChIKeyFZYRDIKNDWDNHX-CMDGGOBGSA-N
XLogP3.21
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789
(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786080
(E)-4-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713253
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786149) is (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is FZYRDIKNDWDNHX-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12-10-14(22(27)28)4-7-16(12)21-18(24)11-29-15-5-2-13(3-6-15)20-17(23)8-9-19(25)26/h2-10H,11H2,1H3,(H,20,23)(H,21,24)(H,25,26)/b9-8+.
What are the key properties of (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 415.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).