(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C18H14Cl2N2O4S — CID 22786118

IUPAC(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2N2O4S/c19-11-7-12(20)9-14(8-11)22-17(24)10-27-15-3-1-13(2-4-15)21-16(23)5-6-18(25)26/h1-9H,10H2,(H,21,23)(H,22,24)(H,25,26)/b6-5+
InChIKeyVDDFJCDHKCIRFW-AATRIKPKSA-N
MW425.29 g/mol
LogP4.30
Rot. Bonds7

About (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786118) has the molecular formula C18H14Cl2N2O4S and a molecular weight of 425.29 g/mol. Its IUPAC name is (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786118
Molecular FormulaC18H14Cl2N2O4S
Molecular Weight425.29 g/mol
Exact Mass424.01
IUPAC Name(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2N2O4S/c19-11-7-12(20)9-14(8-11)22-17(24)10-27-15-3-1-13(2-4-15)21-16(23)5-6-18(25)26/h1-9H,10H2,(H,21,23)(H,22,24)(H,25,26)/b6-5+
InChIKeyVDDFJCDHKCIRFW-AATRIKPKSA-N
XLogP4.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
CID 22786162
2-(4-bromophenyl)sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 2227981
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(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
2-(4-tert-butylphenyl)sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 3453386
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
6-[[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785698
(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785050
(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713248

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786118) is (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is VDDFJCDHKCIRFW-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4S/c19-11-7-12(20)9-14(8-11)22-17(24)10-27-15-3-1-13(2-4-15)21-16(23)5-6-18(25)26/h1-9H,10H2,(H,21,23)(H,22,24)(H,25,26)/b6-5+.
What are the key properties of (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 425.29 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).