1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C20H17ClFN3O3S — CID 71815117

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17ClFN3O3S/c21-13-7-12(8-14(22)9-13)10-23-18(26)20(28)5-6-25(19(20)27)11-17-24-15-3-1-2-4-16(15)29-17/h1-4,7-9,28H,5-6,10-11H2,(H,23,26)
InChIKeyVPLAGJRFFZLEIJ-UHFFFAOYSA-N
MW433.89 g/mol
LogP2.87
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 71815117) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID71815117
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C20H17ClFN3O3S/c21-13-7-12(8-14(22)9-13)10-23-18(26)20(28)5-6-25(19(20)27)11-17-24-15-3-1-2-4-16(15)29-17/h1-4,7-9,28H,5-6,10-11H2,(H,23,26)
InChIKeyVPLAGJRFFZLEIJ-UHFFFAOYSA-N
XLogP2.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815758
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 121347018
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550639
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
N-(1,3-benzothiazol-2-ylmethyl)-5-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3-methylthiophene-2-carboxamide
CID 59481214
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 118570606

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 71815117) is 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is VPLAGJRFFZLEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c21-13-7-12(8-14(22)9-13)10-23-18(26)20(28)5-6-25(19(20)27)11-17-24-15-3-1-2-4-16(15)29-17/h1-4,7-9,28H,5-6,10-11H2,(H,23,26).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 433.89 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71815117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).