(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C27H20BrN3O4S2 — CID 19713272

IUPAC(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2)cc1
InChIInChI=1S/C27H20BrN3O4S2/c28-19-8-6-17(7-9-19)22-16-36-27(30-22)31-26(35)25(18-4-2-1-3-5-18)37-21-12-10-20(11-13-21)29-23(32)14-15-24(33)34/h1-16,25H,(H,29,32)(H,33,34)(H,30,31,35)/b15-14+
InChIKeyQJBOOMPRSPLLEV-CCEZHUSRSA-N
MW594.51 g/mol
LogP6.62
Rot. Bonds9

About (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 19713272) has the molecular formula C27H20BrN3O4S2 and a molecular weight of 594.51 g/mol. Its IUPAC name is (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID19713272
Molecular FormulaC27H20BrN3O4S2
Molecular Weight594.51 g/mol
Exact Mass593.01
IUPAC Name(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2)cc1
InChIInChI=1S/C27H20BrN3O4S2/c28-19-8-6-17(7-9-19)22-16-36-27(30-22)31-26(35)25(18-4-2-1-3-5-18)37-21-12-10-20(11-13-21)29-23(32)14-15-24(33)34/h1-16,25H,(H,29,32)(H,33,34)(H,30,31,35)/b15-14+
InChIKeyQJBOOMPRSPLLEV-CCEZHUSRSA-N
XLogP6.62
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 56.62
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-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
(E)-4-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713276
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
CID 19713324
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19712002
(E)-4-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895389
(E)-4-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713279
(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713252
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18899554
N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19712102
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 3254846
4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 19713316

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 19713272) is (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2)cc1.
What is the InChIKey of (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is QJBOOMPRSPLLEV-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H20BrN3O4S2/c28-19-8-6-17(7-9-19)22-16-36-27(30-22)31-26(35)25(18-4-2-1-3-5-18)37-21-12-10-20(11-13-21)29-23(32)14-15-24(33)34/h1-16,25H,(H,29,32)(H,33,34)(H,30,31,35)/b15-14+.
What are the key properties of (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 594.51 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 19713272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).