ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate

C18H20N4O6S2 — CID 55642788

IUPACethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20N4O6S2/c1-2-28-18(24)16-17(29-21-20-16)19-15(23)8-5-13-3-6-14(7-4-13)30(25,26)22-9-11-27-12-10-22/h3-8H,2,9-12H2,1H3,(H,19,23)/b8-5+
InChIKeyBWFIMAUNZAMGMK-VMPITWQZSA-N
MW452.51 g/mol
LogP1.39
Rot. Bonds7

About ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate (PubChem CID 55642788) has the molecular formula C18H20N4O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate
PubChem CID55642788
Molecular FormulaC18H20N4O6S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC Nameethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20N4O6S2/c1-2-28-18(24)16-17(29-21-20-16)19-15(23)8-5-13-3-6-14(7-4-13)30(25,26)22-9-11-27-12-10-22/h3-8H,2,9-12H2,1H3,(H,19,23)/b8-5+
InChIKeyBWFIMAUNZAMGMK-VMPITWQZSA-N
XLogP1.39
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
(E)-N-(4-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664919
(E)-N-(5-methyl-1,3-thiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 8919585
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2665542
ethyl 5-[(2,4-dichloro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
CID 55642526
ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55642478
N-butyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 78780527
N-(2-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904558
(E)-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2600144
N-(2-chloro-4,6-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3929869
N-(4-chlorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71904513

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate (CID 55642788) is ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is BWFIMAUNZAMGMK-VMPITWQZSA-N. The full InChI is InChI=1S/C18H20N4O6S2/c1-2-28-18(24)16-17(29-21-20-16)19-15(23)8-5-13-3-6-14(7-4-13)30(25,26)22-9-11-27-12-10-22/h3-8H,2,9-12H2,1H3,(H,19,23)/b8-5+.
What are the key properties of ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55642788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).