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

C15H10FNO2S — CID 847544

IUPAC1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C15H10FNO2S/c16-11-7-5-10(6-8-11)15(18)19-9-14-17-12-3-1-2-4-13(12)20-14/h1-8H,9H2
InChIKeyNTIDMTFXCSMODC-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.79
Rot. Bonds3

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

1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate (PubChem CID 847544) has the molecular formula C15H10FNO2S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate
PubChem CID847544
Molecular FormulaC15H10FNO2S
Molecular Weight287.31 g/mol
Exact Mass287.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1ccc(F)cc1
InChIInChI=1S/C15H10FNO2S/c16-11-7-5-10(6-8-11)15(18)19-9-14-17-12-3-1-2-4-13(12)20-14/h1-8H,9H2
InChIKeyNTIDMTFXCSMODC-UHFFFAOYSA-N
XLogP3.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.79
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-[(2-fluorobenzoyl)amino]acetate
CID 2379576
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
5-Bromo-2-thiophenecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 3239915

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate (CID 847544) is 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate is O=C(OCc1nc2ccccc2s1)c1ccc(F)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate?
The InChIKey is NTIDMTFXCSMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S/c16-11-7-5-10(6-8-11)15(18)19-9-14-17-12-3-1-2-4-13(12)20-14/h1-8H,9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate?
1,3-benzothiazol-2-ylmethyl 4-fluorobenzoate has a molecular weight of 287.31 g/mol, XLogP of 3.79, 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 4-fluorobenzoate is sourced from PubChem (CID 847544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).