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

C22H19N3O5S — CID 92528523

IUPAC(E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)[C@@H](Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)c2ccccc2)no1
InChIInChI=1S/C22H19N3O5S/c1-14-13-18(25-30-14)24-22(29)21(15-5-3-2-4-6-15)31-17-9-7-16(8-10-17)23-19(26)11-12-20(27)28/h2-13,21H,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b12-11+/t21-/m0/s1
InChIKeyCOVDAOXUCDNNSZ-VIOKTNGOSA-N
MW437.48 g/mol
LogP4.03
Rot. Bonds8

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

(E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 92528523) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID92528523
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name(E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)[C@@H](Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)c2ccccc2)no1
InChIInChI=1S/C22H19N3O5S/c1-14-13-18(25-30-14)24-22(29)21(15-5-3-2-4-6-15)31-17-9-7-16(8-10-17)23-19(26)11-12-20(27)28/h2-13,21H,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b12-11+/t21-/m0/s1
InChIKeyCOVDAOXUCDNNSZ-VIOKTNGOSA-N
XLogP4.03
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22777992
N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22782420
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
2-(3,4-difluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 42922308
N-[(Z)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19713434
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713548
(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-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898828

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 92528523) is (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1cc(NC(=O)[C@@H](Sc2ccc(NC(=O)/C=C/C(=O)O)cc2)c2ccccc2)no1.
What is the InChIKey of (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is COVDAOXUCDNNSZ-VIOKTNGOSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-14-13-18(25-30-14)24-22(29)21(15-5-3-2-4-6-15)31-17-9-7-16(8-10-17)23-19(26)11-12-20(27)28/h2-13,21H,1H3,(H,23,26)(H,27,28)(H,24,25,29)/b12-11+/t21-/m0/s1.
What are the key properties of (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 437.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 92528523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).