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

C14H13N2O4S- — CID 9003928

IUPAC(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc2nc(N3C[C@H](C(=O)[O-])CC3=O)sc2c1
InChIInChI=1S/C14H14N2O4S/c1-2-20-9-3-4-10-11(6-9)21-14(15-10)16-7-8(13(18)19)5-12(16)17/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)/p-1/t8-/m1/s1
InChIKeyLAPDESDHGIPRKI-MRVPVSSYSA-M
MW305.34 g/mol
LogP0.80
Rot. Bonds4

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

(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9003928) has the molecular formula C14H13N2O4S- and a molecular weight of 305.34 g/mol. Its IUPAC name is (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9003928
Molecular FormulaC14H13N2O4S-
Molecular Weight305.34 g/mol
Exact Mass305.06
IUPAC Name(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc2nc(N3C[C@H](C(=O)[O-])CC3=O)sc2c1
InChIInChI=1S/C14H14N2O4S/c1-2-20-9-3-4-10-11(6-9)21-14(15-10)16-7-8(13(18)19)5-12(16)17/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)/p-1/t8-/m1/s1
InChIKeyLAPDESDHGIPRKI-MRVPVSSYSA-M
XLogP0.80
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 2983175
(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 7366241
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-(1-benzylcyclopropyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492566
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)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 154571378
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
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-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 9003928) is (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc2nc(N3C[C@H](C(=O)[O-])CC3=O)sc2c1.
What is the InChIKey of (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LAPDESDHGIPRKI-MRVPVSSYSA-M. The full InChI is InChI=1S/C14H14N2O4S/c1-2-20-9-3-4-10-11(6-9)21-14(15-10)16-7-8(13(18)19)5-12(16)17/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)/p-1/t8-/m1/s1.
What are the key properties of (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 305.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9003928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).