(Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

C22H24N2O4S — CID 19059432

IUPAC(Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C)cc2C)cc1)C(=O)O
InChIInChI=1S/C22H24N2O4S/c1-13-5-10-19(14(2)11-13)24-21(26)16(4)29-18-8-6-17(7-9-18)23-20(25)12-15(3)22(27)28/h5-12,16H,1-4H3,(H,23,25)(H,24,26)(H,27,28)/b15-12-
InChIKeyWSBJNPNVMNRTRT-QINSGFPZSA-N
MW412.51 g/mol
LogP4.39
Rot. Bonds7

About (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid

(Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 19059432) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID19059432
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C)cc2C)cc1)C(=O)O
InChIInChI=1S/C22H24N2O4S/c1-13-5-10-19(14(2)11-13)24-21(26)16(4)29-18-8-6-17(7-9-18)23-20(25)12-15(3)22(27)28/h5-12,16H,1-4H3,(H,23,25)(H,24,26)(H,27,28)/b15-12-
InChIKeyWSBJNPNVMNRTRT-QINSGFPZSA-N
XLogP4.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid (CID 19059432) is (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C)cc2C)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is WSBJNPNVMNRTRT-QINSGFPZSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13-5-10-19(14(2)11-13)24-21(26)16(4)29-18-8-6-17(7-9-18)23-20(25)12-15(3)22(27)28/h5-12,16H,1-4H3,(H,23,25)(H,24,26)(H,27,28)/b15-12-.
What are the key properties of (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 19059432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).