1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol

C13H13F3N6O3S — CID 55828528

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol
SMILESCn1ccnc1C(O)(CCNc1nc2sccn2c1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C13H13F3N6O3S/c1-20-5-4-18-10(20)12(23,13(14,15)16)2-3-17-8-9(22(24)25)21-6-7-26-11(21)19-8/h4-7,17,23H,2-3H2,1H3
InChIKeyDZDDSRBFASXVEP-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.29
Rot. Bonds6

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol (PubChem CID 55828528) has the molecular formula C13H13F3N6O3S and a molecular weight of 390.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol
PubChem CID55828528
Molecular FormulaC13H13F3N6O3S
Molecular Weight390.35 g/mol
Exact Mass390.07
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol
SMILESCn1ccnc1C(O)(CCNc1nc2sccn2c1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C13H13F3N6O3S/c1-20-5-4-18-10(20)12(23,13(14,15)16)2-3-17-8-9(22(24)25)21-6-7-26-11(21)19-8/h4-7,17,23H,2-3H2,1H3
InChIKeyDZDDSRBFASXVEP-UHFFFAOYSA-N
XLogP2.29
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol (CID 55828528) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol is Cn1ccnc1C(O)(CCNc1nc2sccn2c1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol?
The InChIKey is DZDDSRBFASXVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O3S/c1-20-5-4-18-10(20)12(23,13(14,15)16)2-3-17-8-9(22(24)25)21-6-7-26-11(21)19-8/h4-7,17,23H,2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol has a molecular weight of 390.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butan-2-ol is sourced from PubChem (CID 55828528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).