(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C24H23N3O5S2 — CID 18895332

IUPAC(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C=C/C(=O)O)c3)n2)cc1
InChIInChI=1S/C24H23N3O5S2/c1-3-32-18-9-7-16(8-10-18)20-14-33-24(26-20)27-23(31)15(2)34-19-6-4-5-17(13-19)25-21(28)11-12-22(29)30/h4-15H,3H2,1-2H3,(H,25,28)(H,29,30)(H,26,27,31)/b12-11+
InChIKeyJLKWWAMYKVOUCM-VAWYXSNFSA-N
MW497.60 g/mol
LogP4.91
Rot. Bonds10

About (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18895332) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18895332
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Name(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C=C/C(=O)O)c3)n2)cc1
InChIInChI=1S/C24H23N3O5S2/c1-3-32-18-9-7-16(8-10-18)20-14-33-24(26-20)27-23(31)15(2)34-19-6-4-5-17(13-19)25-21(28)11-12-22(29)30/h4-15H,3H2,1-2H3,(H,25,28)(H,29,30)(H,26,27,31)/b12-11+
InChIKeyJLKWWAMYKVOUCM-VAWYXSNFSA-N
XLogP4.91
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.91
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-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18895334
(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-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899712
6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895188
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18899212
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18900252
2-(4-aminophenyl)sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19630895
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 21168959
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900864

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (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) is (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C=C/C(=O)O)c3)n2)cc1.
What is the InChIKey of (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is JLKWWAMYKVOUCM-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-3-32-18-9-7-16(8-10-18)20-14-33-24(26-20)27-23(31)15(2)34-19-6-4-5-17(13-19)25-21(28)11-12-22(29)30/h4-15H,3H2,1-2H3,(H,25,28)(H,29,30)(H,26,27,31)/b12-11+.
What are the key properties of (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 497.60 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18895332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).