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

C22H19N3O4S2 — CID 18895334

IUPAC(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H19N3O4S2/c1-14(21(29)25-22-24-18(13-30-22)15-6-3-2-4-7-15)31-17-9-5-8-16(12-17)23-19(26)10-11-20(27)28/h2-14H,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b11-10+
InChIKeyCGTNVWAFSWYFKT-ZHACJKMWSA-N
MW453.55 g/mol
LogP4.51
Rot. Bonds8

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

(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 18895334) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID18895334
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H19N3O4S2/c1-14(21(29)25-22-24-18(13-30-22)15-6-3-2-4-7-15)31-17-9-5-8-16(12-17)23-19(26)10-11-20(27)28/h2-14H,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b11-10+
InChIKeyCGTNVWAFSWYFKT-ZHACJKMWSA-N
XLogP4.51
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895332
(E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895331
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18899212
(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
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19315963
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
2-(3-acetamidophenyl)sulfanyl-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18898999
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
N-[(Z)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19303731

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid (CID 18895334) is (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid is CC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is CGTNVWAFSWYFKT-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-14(21(29)25-22-24-18(13-30-22)15-6-3-2-4-7-15)31-17-9-5-8-16(12-17)23-19(26)10-11-20(27)28/h2-14H,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b11-10+.
What are the key properties of (E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 453.55 g/mol, XLogP of 4.51, 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-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 18895334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).