N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C20H18N4O5S — CID 108804592

IUPACN-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5S/c1-11-21-16-8-13(3-6-18(16)30-11)23-10-12(7-19(23)25)20(26)22-15-5-4-14(29-2)9-17(15)24(27)28/h3-6,8-9,12H,7,10H2,1-2H3,(H,22,26)
InChIKeyGKTCPMRXFOOKGG-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.51
Rot. Bonds5

About N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide

N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108804592) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108804592
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5S/c1-11-21-16-8-13(3-6-18(16)30-11)23-10-12(7-19(23)25)20(26)22-15-5-4-14(29-2)9-17(15)24(27)28/h3-6,8-9,12H,7,10H2,1-2H3,(H,22,26)
InChIKeyGKTCPMRXFOOKGG-UHFFFAOYSA-N
XLogP3.51
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108792239
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351512
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249
N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792438
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
N-(4-methoxy-2-nitrophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885973
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
1-(2-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120329
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108804592) is N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GKTCPMRXFOOKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-11-21-16-8-13(3-6-18(16)30-11)23-10-12(7-19(23)25)20(26)22-15-5-4-14(29-2)9-17(15)24(27)28/h3-6,8-9,12H,7,10H2,1-2H3,(H,22,26).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108804592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).