ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate

C20H25N3O4S — CID 177399914

IUPACethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)c1ccc(/C=C/c2nncs2)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-26-19(24)11-13-23(14-12-20(25)27-4-2)17-8-5-16(6-9-17)7-10-18-22-21-15-28-18/h5-10,15H,3-4,11-14H2,1-2H3/b10-7+
InChIKeyXDZJICGWFRNDOZ-JXMROGBWSA-N
MW403.50 g/mol
LogP3.42
Rot. Bonds11

About ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate

ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate (PubChem CID 177399914) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate
PubChem CID177399914
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)c1ccc(/C=C/c2nncs2)cc1
InChIInChI=1S/C20H25N3O4S/c1-3-26-19(24)11-13-23(14-12-20(25)27-4-2)17-8-5-16(6-9-17)7-10-18-22-21-15-28-18/h5-10,15H,3-4,11-14H2,1-2H3/b10-7+
InChIKeyXDZJICGWFRNDOZ-JXMROGBWSA-N
XLogP3.42
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate
CID 139033679
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-4-formylanilino)acetate
CID 11709102
ethyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]propanoate
CID 80642376
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
CID 103485711
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
prop-2-enyl 3-(4-amino-N-(3-oxo-3-prop-2-enoxypropyl)anilino)propanoate
CID 171502569
3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid
CID 102394415

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate?
The IUPAC name of ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate (CID 177399914) is ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate.
What is the SMILES notation for ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate?
The canonical SMILES for ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate is CCOC(=O)CCN(CCC(=O)OCC)c1ccc(/C=C/c2nncs2)cc1.
What is the InChIKey of ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate?
The InChIKey is XDZJICGWFRNDOZ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-26-19(24)11-13-23(14-12-20(25)27-4-2)17-8-5-16(6-9-17)7-10-18-22-21-15-28-18/h5-10,15H,3-4,11-14H2,1-2H3/b10-7+.
What are the key properties of ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate?
ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate has a molecular weight of 403.50 g/mol, XLogP of 3.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate is sourced from PubChem (CID 177399914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).