1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C20H18FNO2S — CID 2436434

IUPAC1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C20H18FNO2S/c21-15-7-5-6-14(12-15)20(10-3-4-11-20)19(23)24-13-18-22-16-8-1-2-9-17(16)25-18/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyFKGDOZJMQIAERJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.99
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2436434) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2436434
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C20H18FNO2S/c21-15-7-5-6-14(12-15)20(10-3-4-11-20)19(23)24-13-18-22-16-8-1-2-9-17(16)25-18/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyFKGDOZJMQIAERJ-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2436434) is 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(OCc1nc2ccccc2s1)C1(c2cccc(F)c2)CCCC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is FKGDOZJMQIAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c21-15-7-5-6-14(12-15)20(10-3-4-11-20)19(23)24-13-18-22-16-8-1-2-9-17(16)25-18/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.99, 4 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 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2436434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).