(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid

C21H17N3O4S2 — CID 19713252

IUPAC(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H17N3O4S2/c25-18(10-11-20(27)28)22-15-6-8-16(9-7-15)29-13-19(26)24-21-23-17(12-30-21)14-4-2-1-3-5-14/h1-12H,13H2,(H,22,25)(H,27,28)(H,23,24,26)/b11-10+
InChIKeyBVBAHMPJGUTADF-ZHACJKMWSA-N
MW439.52 g/mol
LogP4.12
Rot. Bonds8

About (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 19713252) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID19713252
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H17N3O4S2/c25-18(10-11-20(27)28)22-15-6-8-16(9-7-15)29-13-19(26)24-21-23-17(12-30-21)14-4-2-1-3-5-14/h1-12H,13H2,(H,22,25)(H,27,28)(H,23,24,26)/b11-10+
InChIKeyBVBAHMPJGUTADF-ZHACJKMWSA-N
XLogP4.12
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713248
(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713255
(E)-4-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713253
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551
8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713360
6-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19713144
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712613
N-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 23098780
2-[[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713043
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713038

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid (CID 19713252) is (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is BVBAHMPJGUTADF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c25-18(10-11-20(27)28)22-15-6-8-16(9-7-15)29-13-19(26)24-21-23-17(12-30-21)14-4-2-1-3-5-14/h1-12H,13H2,(H,22,25)(H,27,28)(H,23,24,26)/b11-10+.
What are the key properties of (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 439.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 19713252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).