[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H12FNO4S — CID 8520615

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)cc1F
InChIInChI=1S/C17H12FNO4S/c1-22-15-5-3-10(6-12(15)18)14(20)8-23-17(21)11-2-4-13-16(7-11)24-9-19-13/h2-7,9H,8H2,1H3
InChIKeyMDWZUQLGWSZHQX-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.48
Rot. Bonds5

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 8520615) has the molecular formula C17H12FNO4S and a molecular weight of 345.35 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID8520615
Molecular FormulaC17H12FNO4S
Molecular Weight345.35 g/mol
Exact Mass345.05
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)cc1F
InChIInChI=1S/C17H12FNO4S/c1-22-15-5-3-10(6-12(15)18)14(20)8-23-17(21)11-2-4-13-16(7-11)24-9-19-13/h2-7,9H,8H2,1H3
InChIKeyMDWZUQLGWSZHQX-UHFFFAOYSA-N
XLogP3.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 17414612
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190280
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7546510
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596681
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8588920
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 18193422

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 8520615) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is COc1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is MDWZUQLGWSZHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO4S/c1-22-15-5-3-10(6-12(15)18)14(20)8-23-17(21)11-2-4-13-16(7-11)24-9-19-13/h2-7,9H,8H2,1H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 8520615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).