[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C20H20N2O4S2 — CID 7805295

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C20H20N2O4S2/c1-25-17-9-5-4-8-16(17)22-18(23)12-26-19(24)15-7-3-2-6-14(15)13-28-20-21-10-11-27-20/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyMWYAQEDNVUUIKF-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.83
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805295) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805295
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C20H20N2O4S2/c1-25-17-9-5-4-8-16(17)22-18(23)12-26-19(24)15-7-3-2-6-14(15)13-28-20-21-10-11-27-20/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyMWYAQEDNVUUIKF-UHFFFAOYSA-N
XLogP3.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805207
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805297
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122728
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805275
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 11916478
(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8961251
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310090
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8676588
[2-(2-methoxyanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7554634
(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8763934

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805295) is [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COc1ccccc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is MWYAQEDNVUUIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-25-17-9-5-4-8-16(17)22-18(23)12-26-19(24)15-7-3-2-6-14(15)13-28-20-21-10-11-27-20/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 416.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).