ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate

C22H23N3O5S2 — CID 59908994

IUPACethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C1/NC(C)=C(S(=O)(=O)NC)S1
InChIInChI=1S/C22H23N3O5S2/c1-4-30-21(27)18(20-24-14(2)22(31-20)32(28,29)23-3)19(26)25-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,23-24H,4H2,1-3H3,(H,25,26)/b20-18-
InChIKeyNZMCPOODTPDJPW-ZZEZOPTASA-N
MW473.58 g/mol
LogP3.14
Rot. Bonds7

About ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate

ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate (PubChem CID 59908994) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate
PubChem CID59908994
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Nameethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C1/NC(C)=C(S(=O)(=O)NC)S1
InChIInChI=1S/C22H23N3O5S2/c1-4-30-21(27)18(20-24-14(2)22(31-20)32(28,29)23-3)19(26)25-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,23-24H,4H2,1-3H3,(H,25,26)/b20-18-
InChIKeyNZMCPOODTPDJPW-ZZEZOPTASA-N
XLogP3.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate?
The IUPAC name of ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate (CID 59908994) is ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate.
What is the SMILES notation for ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate?
The canonical SMILES for ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate is CCOC(=O)/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C1/NC(C)=C(S(=O)(=O)NC)S1.
What is the InChIKey of ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate?
The InChIKey is NZMCPOODTPDJPW-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-4-30-21(27)18(20-24-14(2)22(31-20)32(28,29)23-3)19(26)25-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,23-24H,4H2,1-3H3,(H,25,26)/b20-18-.
What are the key properties of ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate?
ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate has a molecular weight of 473.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate is sourced from PubChem (CID 59908994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).