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

C19H16N4O4S — CID 108792239

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)Nc4ccccc4[N+](=O)[O-])CC3=O)ccc2s1
InChIInChI=1S/C19H16N4O4S/c1-11-20-15-9-13(6-7-17(15)28-11)22-10-12(8-18(22)24)19(25)21-14-4-2-3-5-16(14)23(26)27/h2-7,9,12H,8,10H2,1H3,(H,21,25)
InChIKeyNVXQZIZNFQLERJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.50
Rot. Bonds4

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

1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108792239) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108792239
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)Nc4ccccc4[N+](=O)[O-])CC3=O)ccc2s1
InChIInChI=1S/C19H16N4O4S/c1-11-20-15-9-13(6-7-17(15)28-11)22-10-12(8-18(22)24)19(25)21-14-4-2-3-5-16(14)23(26)27/h2-7,9,12H,8,10H2,1H3,(H,21,25)
InChIKeyNVXQZIZNFQLERJ-UHFFFAOYSA-N
XLogP3.50
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804592
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
N-(3-cyano-4,5-dimethylfuran-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108740203
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
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792438
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792419

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 108792239) is 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)Nc4ccccc4[N+](=O)[O-])CC3=O)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NVXQZIZNFQLERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-11-20-15-9-13(6-7-17(15)28-11)22-10-12(8-18(22)24)19(25)21-14-4-2-3-5-16(14)23(26)27/h2-7,9,12H,8,10H2,1H3,(H,21,25).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108792239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).