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

C19H15N3O4S3 — CID 19713255

IUPAC(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C19H15N3O4S3/c23-16(7-8-18(25)26)20-12-3-5-13(6-4-12)28-11-17(24)22-19-21-14(10-29-19)15-2-1-9-27-15/h1-10H,11H2,(H,20,23)(H,25,26)(H,21,22,24)/b8-7+
InChIKeyJNIYGYBPMPKERM-BQYQJAHWSA-N
MW445.55 g/mol
LogP4.18
Rot. Bonds8

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

(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 19713255) has the molecular formula C19H15N3O4S3 and a molecular weight of 445.55 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-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-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID19713255
Molecular FormulaC19H15N3O4S3
Molecular Weight445.55 g/mol
Exact Mass445.02
IUPAC Name(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C19H15N3O4S3/c23-16(7-8-18(25)26)20-12-3-5-13(6-4-12)28-11-17(24)22-19-21-14(10-29-19)15-2-1-9-27-15/h1-10H,11H2,(H,20,23)(H,25,26)(H,21,22,24)/b8-7+
InChIKeyJNIYGYBPMPKERM-BQYQJAHWSA-N
XLogP4.18
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713252
(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-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713253
N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22191695
4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 41086076
(E)-4-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895347
N-[(Z)-1-(2-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22192181
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
N-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 23098780
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895139
3,3-diphenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 4171293

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-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-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid (CID 19713255) is (E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3cccs3)cs2)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is JNIYGYBPMPKERM-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15N3O4S3/c23-16(7-8-18(25)26)20-12-3-5-13(6-4-12)28-11-17(24)22-19-21-14(10-29-19)15-2-1-9-27-15/h1-10H,11H2,(H,20,23)(H,25,26)(H,21,22,24)/b8-7+.
What are the key properties of (E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 445.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 19713255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).