6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

C16H16N4O2S — CID 94438283

IUPAC6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCc1ccccc1[C@H]1CCCN1c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O2S/c1-11-5-2-3-6-12(11)13-7-4-8-18(13)14-15(20(21)22)19-9-10-23-16(19)17-14/h2-3,5-6,9-10,13H,4,7-8H2,1H3/t13-/m1/s1
InChIKeyIPQYTQCNABHLAW-CYBMUJFWSA-N
MW328.40 g/mol
LogP3.95
Rot. Bonds3

About 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 94438283) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID94438283
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCc1ccccc1[C@H]1CCCN1c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O2S/c1-11-5-2-3-6-12(11)13-7-4-8-18(13)14-15(20(21)22)19-9-10-23-16(19)17-14/h2-3,5-6,9-10,13H,4,7-8H2,1H3/t13-/m1/s1
InChIKeyIPQYTQCNABHLAW-CYBMUJFWSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 94438283) is 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is Cc1ccccc1[C@H]1CCCN1c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is IPQYTQCNABHLAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-5-2-3-6-12(11)13-7-4-8-18(13)14-15(20(21)22)19-9-10-23-16(19)17-14/h2-3,5-6,9-10,13H,4,7-8H2,1H3/t13-/m1/s1.
What are the key properties of 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 328.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 94438283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).