(3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate

C15H10FNO3S — CID 42644475

IUPAC(3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate
SMILESO=C(OCn1sc2ccccc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C15H10FNO3S/c16-11-7-5-10(6-8-11)15(19)20-9-17-14(18)12-3-1-2-4-13(12)21-17/h1-8H,9H2
InChIKeySAKYIZKQYLQIDA-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.02
Rot. Bonds3

About (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate

(3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate (PubChem CID 42644475) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate
PubChem CID42644475
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name(3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate
SMILESO=C(OCn1sc2ccccc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C15H10FNO3S/c16-11-7-5-10(6-8-11)15(19)20-9-17-14(18)12-3-1-2-4-13(12)21-17/h1-8H,9H2
InChIKeySAKYIZKQYLQIDA-UHFFFAOYSA-N
XLogP3.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-bis(trifluoromethyl)benzoate
CID 10434048
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 6-(phenylmethoxycarbonylamino)hexanoate
CID 10647648
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
Cbz-saccharin
CID 91338828
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2-chlorobenzoate
CID 10405720
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 3-phenylpropanoate
CID 44337937
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl (E)-3-phenylprop-2-enoate
CID 44338267

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate?
The IUPAC name of (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate (CID 42644475) is (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate is O=C(OCn1sc2ccccc2c1=O)c1ccc(F)cc1.
What is the InChIKey of (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate?
The InChIKey is SAKYIZKQYLQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c16-11-7-5-10(6-8-11)15(19)20-9-17-14(18)12-3-1-2-4-13(12)21-17/h1-8H,9H2.
What are the key properties of (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate?
(3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate has a molecular weight of 303.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 42644475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).