4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one

C12H12N4O3S — CID 106192153

IUPAC4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one
SMILESCc1nc2cc(NC3CNC(=O)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H12N4O3S/c1-6-14-9-3-8(15-7-2-12(17)13-5-7)10(16(18)19)4-11(9)20-6/h3-4,7,15H,2,5H2,1H3,(H,13,17)
InChIKeyXLPKUDHBECUUQY-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.81
Rot. Bonds3

About 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one

4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one (PubChem CID 106192153) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one
PubChem CID106192153
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one
SMILESCc1nc2cc(NC3CNC(=O)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H12N4O3S/c1-6-14-9-3-8(15-7-2-12(17)13-5-7)10(16(18)19)4-11(9)20-6/h3-4,7,15H,2,5H2,1H3,(H,13,17)
InChIKeyXLPKUDHBECUUQY-UHFFFAOYSA-N
XLogP1.81
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
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

2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
CID 43450492
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 107143768
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
N-(2-methoxy-2-methylpropyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 104762503
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
N,N-dimethyl-2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]acetamide
CID 43450549
methyl 2-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanoate
CID 43515123
2-methyl-6-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzothiazol-5-amine
CID 104762364

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one?
The IUPAC name of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one (CID 106192153) is 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one is Cc1nc2cc(NC3CNC(=O)C3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one?
The InChIKey is XLPKUDHBECUUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-6-14-9-3-8(15-7-2-12(17)13-5-7)10(16(18)19)4-11(9)20-6/h3-4,7,15H,2,5H2,1H3,(H,13,17).
What are the key properties of 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one?
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one has a molecular weight of 292.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 106192153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).