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

C20H18FNO2S — CID 2416744

IUPAC1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1(c2ccccc2F)CCCC1
InChIInChI=1S/C20H18FNO2S/c21-15-8-2-1-7-14(15)20(11-5-6-12-20)19(23)24-13-18-22-16-9-3-4-10-17(16)25-18/h1-4,7-10H,5-6,11-13H2
InChIKeyKAPCTYXWDBKXPN-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.99
Rot. Bonds4

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

1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2416744) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2416744
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1(c2ccccc2F)CCCC1
InChIInChI=1S/C20H18FNO2S/c21-15-8-2-1-7-14(15)20(11-5-6-12-20)19(23)24-13-18-22-16-9-3-4-10-17(16)25-18/h1-4,7-10H,5-6,11-13H2
InChIKeyKAPCTYXWDBKXPN-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-(2-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-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 2416744) is 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(OCc1nc2ccccc2s1)C1(c2ccccc2F)CCCC1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is KAPCTYXWDBKXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c21-15-8-2-1-7-14(15)20(11-5-6-12-20)19(23)24-13-18-22-16-9-3-4-10-17(16)25-18/h1-4,7-10H,5-6,11-13H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(2-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-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2416744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).