N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine

C11H15F2N5O2S — CID 86819420

IUPACN'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
SMILESCCN(CCNc1nc2sccn2c1[N+](=O)[O-])CC(F)F
InChIInChI=1S/C11H15F2N5O2S/c1-2-16(7-8(12)13)4-3-14-9-10(18(19)20)17-5-6-21-11(17)15-9/h5-6,8,14H,2-4,7H2,1H3
InChIKeyAUGURKCGDSSZPF-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.30
Rot. Bonds8

About N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine

N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine (PubChem CID 86819420) has the molecular formula C11H15F2N5O2S and a molecular weight of 319.34 g/mol. Its IUPAC name is N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
PubChem CID86819420
Molecular FormulaC11H15F2N5O2S
Molecular Weight319.34 g/mol
Exact Mass319.09
IUPAC NameN'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
SMILESCCN(CCNc1nc2sccn2c1[N+](=O)[O-])CC(F)F
InChIInChI=1S/C11H15F2N5O2S/c1-2-16(7-8(12)13)4-3-14-9-10(18(19)20)17-5-6-21-11(17)15-9/h5-6,8,14H,2-4,7H2,1H3
InChIKeyAUGURKCGDSSZPF-UHFFFAOYSA-N
XLogP2.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.30
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine?
The IUPAC name of N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine (CID 86819420) is N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine is CCN(CCNc1nc2sccn2c1[N+](=O)[O-])CC(F)F.
What is the InChIKey of N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine?
The InChIKey is AUGURKCGDSSZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O2S/c1-2-16(7-8(12)13)4-3-14-9-10(18(19)20)17-5-6-21-11(17)15-9/h5-6,8,14H,2-4,7H2,1H3.
What are the key properties of N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine?
N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine has a molecular weight of 319.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoroethyl)-N'-ethyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 86819420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).