(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

C21H19FN2O4S — CID 7366241

IUPAC(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc2nc(N3C[C@H](C(=O)OCc4ccccc4F)CC3=O)sc2c1
InChIInChI=1S/C21H19FN2O4S/c1-2-27-15-7-8-17-18(10-15)29-21(23-17)24-11-14(9-19(24)25)20(26)28-12-13-5-3-4-6-16(13)22/h3-8,10,14H,2,9,11-12H2,1H3/t14-/m1/s1
InChIKeyYNLYUQZSJNORGY-CQSZACIVSA-N
MW414.46 g/mol
LogP3.93
Rot. Bonds6

About (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7366241) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7366241
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc2nc(N3C[C@H](C(=O)OCc4ccccc4F)CC3=O)sc2c1
InChIInChI=1S/C21H19FN2O4S/c1-2-27-15-7-8-17-18(10-15)29-21(23-17)24-11-14(9-19(24)25)20(26)28-12-13-5-3-4-6-16(13)22/h3-8,10,14H,2,9,11-12H2,1H3/t14-/m1/s1
InChIKeyYNLYUQZSJNORGY-CQSZACIVSA-N
XLogP3.93
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 2983175
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 154566228
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 154820044
N-(1-benzylcyclopropyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492566
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 154571378
N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 154820368
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 154823529
N-[(2-fluorophenyl)methyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604200
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 7366241) is (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc2nc(N3C[C@H](C(=O)OCc4ccccc4F)CC3=O)sc2c1.
What is the InChIKey of (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YNLYUQZSJNORGY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-2-27-15-7-8-17-18(10-15)29-21(23-17)24-11-14(9-19(24)25)20(26)28-12-13-5-3-4-6-16(13)22/h3-8,10,14H,2,9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7366241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).