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

C21H21N3O5S2 — CID 11408522

IUPACethyl (2Z)-2-(4-methyl-5-sulfamoyl-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(N)(=O)=O)S1
InChIInChI=1S/C21H21N3O5S2/c1-3-29-20(26)17(19-23-13(2)21(30-19)31(22,27)28)18(25)24-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3,(H,24,25)(H2,22,27,28)/b19-17-
InChIKeyVPYHDQUHAJOISN-ZPHPHTNESA-N
MW459.55 g/mol
LogP2.88
Rot. Bonds6

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

ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate (PubChem CID 11408522) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate
PubChem CID11408522
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Nameethyl (2Z)-2-(4-methyl-5-sulfamoyl-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(N)(=O)=O)S1
InChIInChI=1S/C21H21N3O5S2/c1-3-29-20(26)17(19-23-13(2)21(30-19)31(22,27)28)18(25)24-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3,(H,24,25)(H2,22,27,28)/b19-17-
InChIKeyVPYHDQUHAJOISN-ZPHPHTNESA-N
XLogP2.88
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.88
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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Related Compounds

ethyl (2Z)-2-[4-methyl-5-(methylsulfamoyl)-3H-1,3-thiazol-2-ylidene]-3-oxo-3-(4-phenylanilino)propanoate
CID 59908994
ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate
CID 70129970
diethyl 2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)propanedioate
CID 59908991
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate
CID 21416812
ethyl 2-oxo-2-[4-(2-phenylethylsulfamoyl)anilino]acetate
CID 2188314
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
N-(4-phenylphenyl)acetamide
CID 19998
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate
CID 127044923
6-[4-[(2-ethoxy-2-oxoacetyl)amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 20551280

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate?
The IUPAC name of ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate (CID 11408522) is ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate.
What is the SMILES notation for ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate?
The canonical SMILES for ethyl (2Z)-2-(4-methyl-5-sulfamoyl-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(N)(=O)=O)S1.
What is the InChIKey of ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate?
The InChIKey is VPYHDQUHAJOISN-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-3-29-20(26)17(19-23-13(2)21(30-19)31(22,27)28)18(25)24-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3,(H,24,25)(H2,22,27,28)/b19-17-.
What are the key properties of ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate?
ethyl (2Z)-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate has a molecular weight of 459.55 g/mol, XLogP of 2.88, 6 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-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxo-3-(4-phenylanilino)propanoate is sourced from PubChem (CID 11408522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).