(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C18H15N3O6S — CID 18896789

IUPAC(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15N3O6S/c22-16(8-9-18(24)25)20-13-2-1-3-15(10-13)28-11-17(23)19-12-4-6-14(7-5-12)21(26)27/h1-10H,11H2,(H,19,23)(H,20,22)(H,24,25)/b9-8+
InChIKeyHAXQFVIRWGMWHY-CMDGGOBGSA-N
MW401.40 g/mol
LogP2.90
Rot. Bonds8

About (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896789) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896789
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15N3O6S/c22-16(8-9-18(24)25)20-13-2-1-3-15(10-13)28-11-17(23)19-12-4-6-14(7-5-12)21(26)27/h1-10H,11H2,(H,19,23)(H,20,22)(H,24,25)/b9-8+
InChIKeyHAXQFVIRWGMWHY-CMDGGOBGSA-N
XLogP2.90
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.90
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

N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
(E)-4-[4-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786149
2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895925
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898789

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896789) is (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is HAXQFVIRWGMWHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15N3O6S/c22-16(8-9-18(24)25)20-13-2-1-3-15(10-13)28-11-17(23)19-12-4-6-14(7-5-12)21(26)27/h1-10H,11H2,(H,19,23)(H,20,22)(H,24,25)/b9-8+.
What are the key properties of (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 401.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).