ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate

C21H19F2N3O5S2 — CID 70129970

IUPACethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(-c2cc(F)ccc2F)cc1)=C1\NC(C)=C(S(N)(=O)=O)S1
InChIInChI=1S/C21H19F2N3O5S2/c1-3-31-20(28)17(19-25-11(2)21(32-19)33(24,29)30)18(27)26-14-7-4-12(5-8-14)15-10-13(22)6-9-16(15)23/h4-10,25H,3H2,1-2H3,(H,26,27)(H2,24,29,30)/b19-17+
InChIKeyAOYUQYKUBBXRRB-HTXNQAPBSA-N
MW495.53 g/mol
LogP3.16
Rot. Bonds6

About ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate

ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate (PubChem CID 70129970) has the molecular formula C21H19F2N3O5S2 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate
PubChem CID70129970
Molecular FormulaC21H19F2N3O5S2
Molecular Weight495.53 g/mol
Exact Mass495.07
IUPAC Nameethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)Nc1ccc(-c2cc(F)ccc2F)cc1)=C1\NC(C)=C(S(N)(=O)=O)S1
InChIInChI=1S/C21H19F2N3O5S2/c1-3-31-20(28)17(19-25-11(2)21(32-19)33(24,29)30)18(27)26-14-7-4-12(5-8-14)15-10-13(22)6-9-16(15)23/h4-10,25H,3H2,1-2H3,(H,26,27)(H2,24,29,30)/b19-17+
InChIKeyAOYUQYKUBBXRRB-HTXNQAPBSA-N
XLogP3.16
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.16
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 (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate (CID 70129970) is ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate is CCOC(=O)/C(C(=O)Nc1ccc(-c2cc(F)ccc2F)cc1)=C1\NC(C)=C(S(N)(=O)=O)S1.
What is the InChIKey of ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate?
The InChIKey is AOYUQYKUBBXRRB-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H19F2N3O5S2/c1-3-31-20(28)17(19-25-11(2)21(32-19)33(24,29)30)18(27)26-14-7-4-12(5-8-14)15-10-13(22)6-9-16(15)23/h4-10,25H,3H2,1-2H3,(H,26,27)(H2,24,29,30)/b19-17+.
What are the key properties of ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate?
ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate has a molecular weight of 495.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-[4-(2,5-difluorophenyl)anilino]-2-(4-methyl-5-sulfamoyl-3H-1,3-thiazol-2-ylidene)-3-oxopropanoate is sourced from PubChem (CID 70129970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).