6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate

C15H22N2O5S — CID 175523917

IUPAC6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)CCC1N=NSC1=O
InChIInChI=1S/C15H22N2O5S/c1-11(2)14(19)22-10-6-4-3-5-9-21-13(18)8-7-12-15(20)23-17-16-12/h12H,1,3-10H2,2H3
InChIKeyQRSUPKIMDOHABD-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.00
Rot. Bonds11

About 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate

6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate (PubChem CID 175523917) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate
PubChem CID175523917
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOC(=O)CCC1N=NSC1=O
InChIInChI=1S/C15H22N2O5S/c1-11(2)14(19)22-10-6-4-3-5-9-21-13(18)8-7-12-15(20)23-17-16-12/h12H,1,3-10H2,2H3
InChIKeyQRSUPKIMDOHABD-UHFFFAOYSA-N
XLogP3.00
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-[3-(2,5-dioxoimidazolidin-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate
CID 157357273
10-[3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoyloxy]decyl 2-methylprop-2-enoate
CID 146356521
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506025
14-trichlorosilyltetradecyl 2-methylprop-2-enoate
CID 156681386
10-trimethoxysilyldecyl 2-methylprop-2-enoate
CID 14325398

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate (CID 175523917) is 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOC(=O)CCC1N=NSC1=O.
What is the InChIKey of 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate?
The InChIKey is QRSUPKIMDOHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11(2)14(19)22-10-6-4-3-5-9-21-13(18)8-7-12-15(20)23-17-16-12/h12H,1,3-10H2,2H3.
What are the key properties of 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate?
6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate has a molecular weight of 342.42 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-oxo-4H-thiadiazol-4-yl)propanoyloxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 175523917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).