2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole

C18H17N3O2S — CID 56574432

IUPAC2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
SMILESCc1ccccc1C1CCCN1c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H17N3O2S/c1-12-5-2-3-6-14(12)16-7-4-10-20(16)18-19-15-9-8-13(21(22)23)11-17(15)24-18/h2-3,5-6,8-9,11,16H,4,7,10H2,1H3
InChIKeyUFSLPYUQYBIIKB-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.85
Rot. Bonds3

About 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole

2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole (PubChem CID 56574432) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
PubChem CID56574432
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
SMILESCc1ccccc1C1CCCN1c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H17N3O2S/c1-12-5-2-3-6-14(12)16-7-4-10-20(16)18-19-15-9-8-13(21(22)23)11-17(15)24-18/h2-3,5-6,8-9,11,16H,4,7,10H2,1H3
InChIKeyUFSLPYUQYBIIKB-UHFFFAOYSA-N
XLogP4.85
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 94438283
2-(1,5,3-dithiazocan-3-yl)-6-nitro-1,3-benzothiazole
CID 125483623
2-(2-phenylpyrrolidin-1-yl)-6-pyridin-4-yl-1,3-benzothiazole
CID 68990612
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475
2-cyclohexyl-1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 56574082
N-cyclopropyl-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitropyrimidin-4-amine
CID 94438287
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 573242
2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine
CID 63231246
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole (CID 56574432) is 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole is Cc1ccccc1C1CCCN1c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
The InChIKey is UFSLPYUQYBIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-5-2-3-6-14(12)16-7-4-10-20(16)18-19-15-9-8-13(21(22)23)11-17(15)24-18/h2-3,5-6,8-9,11,16H,4,7,10H2,1H3.
What are the key properties of 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole?
2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole has a molecular weight of 339.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56574432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).