ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate

C10H15N3O4S — CID 88918934

IUPACethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate
SMILESCCOOC/C(=C\Nc1cnns1)C(=O)OCC
InChIInChI=1S/C10H15N3O4S/c1-3-15-10(14)8(7-17-16-4-2)5-11-9-6-12-13-18-9/h5-6,11H,3-4,7H2,1-2H3/b8-5+
InChIKeyYFBRQABNVRUDLL-VMPITWQZSA-N
MW273.31 g/mol
LogP1.37
Rot. Bonds8

About ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate

ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate (PubChem CID 88918934) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate
PubChem CID88918934
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Nameethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate
SMILESCCOOC/C(=C\Nc1cnns1)C(=O)OCC
InChIInChI=1S/C10H15N3O4S/c1-3-15-10(14)8(7-17-16-4-2)5-11-9-6-12-13-18-9/h5-6,11H,3-4,7H2,1-2H3/b8-5+
InChIKeyYFBRQABNVRUDLL-VMPITWQZSA-N
XLogP1.37
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(thiadiazol-5-yl)carbamate
CID 12707508
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
2-ethoxy-N-(thiadiazol-5-yl)propanamide
CID 102562411
ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate
CID 117072534
6-amino-2-methyl-N-(thiadiazol-5-yl)heptanamide
CID 114912212
diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate
CID 12603882
ethyl (E)-3-(4-bromo-3-fluoroanilino)-2-(ethoxymethyl)prop-2-enoate
CID 170228986
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
2-aminopyridin-3-ol;diethyl (2Z)-2-[[(3-hydroxy-2-pyridinyl)amino]methylidene]butanedioate
CID 70628139
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558
carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate
CID 158135585
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate (CID 88918934) is ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate is CCOOC/C(=C\Nc1cnns1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate?
The InChIKey is YFBRQABNVRUDLL-VMPITWQZSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-3-15-10(14)8(7-17-16-4-2)5-11-9-6-12-13-18-9/h5-6,11H,3-4,7H2,1-2H3/b8-5+.
What are the key properties of ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate?
ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate has a molecular weight of 273.31 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(ethylperoxymethyl)-3-(thiadiazol-5-ylamino)prop-2-enoate is sourced from PubChem (CID 88918934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).