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

C20H19NO4S2 — CID 7805177

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C20H19NO4S2/c1-24-18-9-5-4-8-16(18)17(22)12-25-19(23)15-7-3-2-6-14(15)13-27-20-21-10-11-26-20/h2-9H,10-13H2,1H3
InChIKeyBPWHZDIHXFYYKK-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.07
Rot. Bonds7

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

[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805177) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805177
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C20H19NO4S2/c1-24-18-9-5-4-8-16(18)17(22)12-25-19(23)15-7-3-2-6-14(15)13-27-20-21-10-11-26-20/h2-9H,10-13H2,1H3
InChIKeyBPWHZDIHXFYYKK-UHFFFAOYSA-N
XLogP4.07
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805177) is [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is COc1ccccc1C(=O)COC(=O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is BPWHZDIHXFYYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-24-18-9-5-4-8-16(18)17(22)12-25-19(23)15-7-3-2-6-14(15)13-27-20-21-10-11-26-20/h2-9H,10-13H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 401.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).