(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

C21H19N3O6S — CID 2983175

IUPAC(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc2nc(N3CC(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)sc2c1
InChIInChI=1S/C21H19N3O6S/c1-2-29-16-7-8-17-18(10-16)31-21(22-17)23-11-14(9-19(23)25)20(26)30-12-13-3-5-15(6-4-13)24(27)28/h3-8,10,14H,2,9,11-12H2,1H3
InChIKeyVOGRPUXBZBTKRQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.70
Rot. Bonds7

About (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2983175) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2983175
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc2nc(N3CC(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)sc2c1
InChIInChI=1S/C21H19N3O6S/c1-2-29-16-7-8-17-18(10-16)31-21(22-17)23-11-14(9-19(23)25)20(26)30-12-13-3-5-15(6-4-13)24(27)28/h3-8,10,14H,2,9,11-12H2,1H3
InChIKeyVOGRPUXBZBTKRQ-UHFFFAOYSA-N
XLogP3.70
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
(2-fluorophenyl)methyl (3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 7366241
N-[(4-cyanophenyl)methyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 154820368
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-hydroxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 154566228
(4-nitrophenyl)methyl (3S)-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 41132998
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-methyl-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 154820044
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
N-(1-benzylcyclopropyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155492566
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 154571378
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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 2983175) is (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc2nc(N3CC(C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)sc2c1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VOGRPUXBZBTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-2-29-16-7-8-17-18(10-16)31-21(22-17)23-11-14(9-19(23)25)20(26)30-12-13-3-5-15(6-4-13)24(27)28/h3-8,10,14H,2,9,11-12H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2983175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).