(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid

C22H24N2O4S — CID 19059416

IUPAC(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24N2O4S/c1-14(2)16-4-6-17(7-5-16)24-21(26)13-29-19-10-8-18(9-11-19)23-20(25)12-15(3)22(27)28/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b15-12-
InChIKeyDBLKRVZCBSSRRK-QINSGFPZSA-N
MW412.51 g/mol
LogP4.51
Rot. Bonds8

About (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid

(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 19059416) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID19059416
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24N2O4S/c1-14(2)16-4-6-17(7-5-16)24-21(26)13-29-19-10-8-18(9-11-19)23-20(25)12-15(3)22(27)28/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b15-12-
InChIKeyDBLKRVZCBSSRRK-QINSGFPZSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid with MolForge

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156
(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19059265
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 19059406
2-(4-acetamidophenyl)sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 42154208
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062879
N-(4-methyl-3-sulfamoylphenyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35064694
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid (CID 19059416) is (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid is C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is DBLKRVZCBSSRRK-QINSGFPZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14(2)16-4-6-17(7-5-16)24-21(26)13-29-19-10-8-18(9-11-19)23-20(25)12-15(3)22(27)28/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b15-12-.
What are the key properties of (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid?
(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 19059416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).