(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C28H23N3O4S2 — CID 18895396

IUPAC(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1sc(NC(=O)C(Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23N3O4S2/c1-18-25(19-9-4-2-5-10-19)30-28(36-18)31-27(35)26(20-11-6-3-7-12-20)37-22-14-8-13-21(17-22)29-23(32)15-16-24(33)34/h2-17,26H,1H3,(H,29,32)(H,33,34)(H,30,31,35)/b16-15+
InChIKeyCHJPHKSWPNEJOP-FOCLMDBBSA-N
MW529.64 g/mol
LogP6.17
Rot. Bonds9

About (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18895396) has the molecular formula C28H23N3O4S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18895396
Molecular FormulaC28H23N3O4S2
Molecular Weight529.64 g/mol
Exact Mass529.11
IUPAC Name(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1sc(NC(=O)C(Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23N3O4S2/c1-18-25(19-9-4-2-5-10-19)30-28(36-18)31-27(35)26(20-11-6-3-7-12-20)37-22-14-8-13-21(17-22)29-23(32)15-16-24(33)34/h2-17,26H,1H3,(H,29,32)(H,33,34)(H,30,31,35)/b16-15+
InChIKeyCHJPHKSWPNEJOP-FOCLMDBBSA-N
XLogP6.17
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(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
4-methyl-N-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18900568
3-chloro-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899993
4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899705
(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898828
(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896944
(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
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302570
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302930
N-[(Z)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19303794
2-methyl-N-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900370

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18895396) is (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1sc(NC(=O)C(Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is CHJPHKSWPNEJOP-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H23N3O4S2/c1-18-25(19-9-4-2-5-10-19)30-28(36-18)31-27(35)26(20-11-6-3-7-12-20)37-22-14-8-13-21(17-22)29-23(32)15-16-24(33)34/h2-17,26H,1H3,(H,29,32)(H,33,34)(H,30,31,35)/b16-15+.
What are the key properties of (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 529.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18895396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).