1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate

C15H9F2NO2S — CID 2358796

IUPAC1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C15H9F2NO2S/c16-9-5-6-10(11(17)7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2
InChIKeyGNYWUSBZPNHUKL-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.93
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate

1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate (PubChem CID 2358796) has the molecular formula C15H9F2NO2S and a molecular weight of 305.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate
PubChem CID2358796
Molecular FormulaC15H9F2NO2S
Molecular Weight305.31 g/mol
Exact Mass305.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C15H9F2NO2S/c16-9-5-6-10(11(17)7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2
InChIKeyGNYWUSBZPNHUKL-UHFFFAOYSA-N
XLogP3.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
1,3-Benzothiazol-2-ylmethyl 2-hydroxybenzoate
CID 2390727
2-(benzothiazol-2-ylmethoxy)benzoic Acid
CID 8196429
methyl 2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-ethyl-1,3-benzothiazol-3-ium-5-carboxylate
CID 44401739
3-(1,3-Benzothiazol-2-yl)propanoic acid phenacyl ester
CID 2358736
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
Benzo[d]thiazol-2-ylmethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 4425567
(E)-methyl 4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)benzoate
CID 5734118

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate (CID 2358796) is 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate is O=C(OCc1nc2ccccc2s1)c1ccc(F)cc1F.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate?
The InChIKey is GNYWUSBZPNHUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO2S/c16-9-5-6-10(11(17)7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate?
1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate has a molecular weight of 305.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2,4-difluorobenzoate is sourced from PubChem (CID 2358796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).