[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C19H24N2O3S2 — CID 55310090

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C19H24N2O3S2/c1-4-21(11-14(2)3)17(22)12-24-18(23)16-8-6-5-7-15(16)13-26-19-20-9-10-25-19/h5-8H,2,4,9-13H2,1,3H3
InChIKeyZYFHIYJWLCMQFU-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.60
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55310090) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID55310090
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C19H24N2O3S2/c1-4-21(11-14(2)3)17(22)12-24-18(23)16-8-6-5-7-15(16)13-26-19-20-9-10-25-19/h5-8H,2,4,9-13H2,1,3H3
InChIKeyZYFHIYJWLCMQFU-UHFFFAOYSA-N
XLogP3.60
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805207
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805172
(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8763934
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805295
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538051
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122728
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8676588
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 27356188
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310078

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 55310090) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is ZYFHIYJWLCMQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-4-21(11-14(2)3)17(22)12-24-18(23)16-8-6-5-7-15(16)13-26-19-20-9-10-25-19/h5-8H,2,4,9-13H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 392.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55310090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).