(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C20H19N3O6S — CID 22786080

IUPAC(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C20H19N3O6S/c1-12-3-6-15(23(28)29)11-17(12)22-20(27)13(2)30-16-7-4-14(5-8-16)21-18(24)9-10-19(25)26/h3-11,13H,1-2H3,(H,21,24)(H,22,27)(H,25,26)/b10-9+
InChIKeyVKXQGKCKZFBTJJ-MDZDMXLPSA-N
MW429.45 g/mol
LogP3.60
Rot. Bonds8

About (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786080) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786080
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C20H19N3O6S/c1-12-3-6-15(23(28)29)11-17(12)22-20(27)13(2)30-16-7-4-14(5-8-16)21-18(24)9-10-19(25)26/h3-11,13H,1-2H3,(H,21,24)(H,22,27)(H,25,26)/b10-9+
InChIKeyVKXQGKCKZFBTJJ-MDZDMXLPSA-N
XLogP3.60
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.60
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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Launch Full Analysis

Related Compounds

N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630854
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383965
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384385
(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786149
(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22785024
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786080) is (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is VKXQGKCKZFBTJJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-12-3-6-15(23(28)29)11-17(12)22-20(27)13(2)30-16-7-4-14(5-8-16)21-18(24)9-10-19(25)26/h3-11,13H,1-2H3,(H,21,24)(H,22,27)(H,25,26)/b10-9+.
What are the key properties of (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 429.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).