[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C20H16ClNO4S — CID 8731957

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)OCC(=O)c2ccccc2Cl)cs1
InChIInChI=1S/C20H16ClNO4S/c1-13-22-14(12-27-13)10-25-19-9-5-3-7-16(19)20(24)26-11-18(23)15-6-2-4-8-17(15)21/h2-9,12H,10-11H2,1H3
InChIKeyZAQGKLBBCBBWPC-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.72
Rot. Bonds7

About [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 8731957) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID8731957
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccccc2C(=O)OCC(=O)c2ccccc2Cl)cs1
InChIInChI=1S/C20H16ClNO4S/c1-13-22-14(12-27-13)10-25-19-9-5-3-7-16(19)20(24)26-11-18(23)15-6-2-4-8-17(15)21/h2-9,12H,10-11H2,1H3
InChIKeyZAQGKLBBCBBWPC-UHFFFAOYSA-N
XLogP4.72
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731896
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731788
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732248
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732115
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731831
(4-methoxycarbonylphenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731714
N-[(2-chlorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9401470
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932579
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732218
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732141
2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-prop-2-ynylbenzamide
CID 24641781

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 8731957) is [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2ccccc2C(=O)OCC(=O)c2ccccc2Cl)cs1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is ZAQGKLBBCBBWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-13-22-14(12-27-13)10-25-19-9-5-3-7-16(19)20(24)26-11-18(23)15-6-2-4-8-17(15)21/h2-9,12H,10-11H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 401.87 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 8731957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).