(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C19H17NO3S2 — CID 8763934

IUPAC(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccccc2CSC2=NCCS2)cc1
InChIInChI=1S/C19H17NO3S2/c1-13(21)14-6-8-16(9-7-14)23-18(22)17-5-3-2-4-15(17)12-25-19-20-10-11-24-19/h2-9H,10-12H2,1H3
InChIKeyBYQXUHJESZOELC-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.44
Rot. Bonds5

About (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 8763934) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID8763934
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccccc2CSC2=NCCS2)cc1
InChIInChI=1S/C19H17NO3S2/c1-13(21)14-6-8-16(9-7-14)23-18(22)17-5-3-2-4-15(17)12-25-19-20-10-11-24-19/h2-9H,10-12H2,1H3
InChIKeyBYQXUHJESZOELC-UHFFFAOYSA-N
XLogP4.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805172
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 112789466
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805245
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805295
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310078
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 112762273
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 11916478
N-[2-(diethylamino)-2-phenylethyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 112765000
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 8763934) is (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is CC(=O)c1ccc(OC(=O)c2ccccc2CSC2=NCCS2)cc1.
What is the InChIKey of (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is BYQXUHJESZOELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-13(21)14-6-8-16(9-7-14)23-18(22)17-5-3-2-4-15(17)12-25-19-20-10-11-24-19/h2-9H,10-12H2,1H3.
What are the key properties of (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 371.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 8763934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).