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

C19H16ClNO3S2 — CID 7805263

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3S2/c20-15-7-5-13(6-8-15)17(22)11-24-18(23)16-4-2-1-3-14(16)12-26-19-21-9-10-25-19/h1-8H,9-12H2
InChIKeyILBQGELKGDETPX-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.72
Rot. Bonds6

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

[2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805263) has the molecular formula C19H16ClNO3S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805263
Molecular FormulaC19H16ClNO3S2
Molecular Weight405.93 g/mol
Exact Mass405.03
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3S2/c20-15-7-5-13(6-8-15)17(22)11-24-18(23)16-4-2-1-3-14(16)12-26-19-21-9-10-25-19/h1-8H,9-12H2
InChIKeyILBQGELKGDETPX-UHFFFAOYSA-N
XLogP4.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805263) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is O=C(COC(=O)c1ccccc1CSC1=NCCS1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is ILBQGELKGDETPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S2/c20-15-7-5-13(6-8-15)17(22)11-24-18(23)16-4-2-1-3-14(16)12-26-19-21-9-10-25-19/h1-8H,9-12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 405.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).