N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide

C19H18N4O3S2 — CID 5036879

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CCCN3Sc3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H18N4O3S2/c1-12-8-9-13-17(11-12)27-19(20-13)21-18(24)15-6-4-10-22(15)28-16-7-3-2-5-14(16)23(25)26/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,20,21,24)
InChIKeyAEGBJONAPLVDKL-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.62
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide (PubChem CID 5036879) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
PubChem CID5036879
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CCCN3Sc3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H18N4O3S2/c1-12-8-9-13-17(11-12)27-19(20-13)21-18(24)15-6-4-10-22(15)28-16-7-3-2-5-14(16)23(25)26/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,20,21,24)
InChIKeyAEGBJONAPLVDKL-UHFFFAOYSA-N
XLogP4.62
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.62
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24644596
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 2505907
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 115581786
(3R)-1-(cyclopropanecarbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94819627
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide (CID 5036879) is N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide is Cc1ccc2nc(NC(=O)C3CCCN3Sc3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
The InChIKey is AEGBJONAPLVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-12-8-9-13-17(11-12)27-19(20-13)21-18(24)15-6-4-10-22(15)28-16-7-3-2-5-14(16)23(25)26/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,20,21,24).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5036879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).