6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole

C13H9F2N3O2S2 — CID 95040841

IUPAC6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESC[C@@H](Sc1nc2sccn2c1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C13H9F2N3O2S2/c1-7(10-8(14)3-2-4-9(10)15)22-11-12(18(19)20)17-5-6-21-13(17)16-11/h2-7H,1H3/t7-/m1/s1
InChIKeySWLOENOCWSNLFD-SSDOTTSWSA-N
MW341.36 g/mol
LogP4.44
Rot. Bonds4

About 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole

6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 95040841) has the molecular formula C13H9F2N3O2S2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID95040841
Molecular FormulaC13H9F2N3O2S2
Molecular Weight341.36 g/mol
Exact Mass341.01
IUPAC Name6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESC[C@@H](Sc1nc2sccn2c1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C13H9F2N3O2S2/c1-7(10-8(14)3-2-4-9(10)15)22-11-12(18(19)20)17-5-6-21-13(17)16-11/h2-7H,1H3/t7-/m1/s1
InChIKeySWLOENOCWSNLFD-SSDOTTSWSA-N
XLogP4.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.44
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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Related Compounds

6-[1-(2,6-difluorophenyl)ethylsulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 71885541
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylpropan-1-ol
CID 115659063
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbutanoic acid
CID 105354795
6-(2-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095068
6-(4-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
CID 1482508
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylbenzoic acid
CID 43388426
2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetic acid
CID 3741324
4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenol
CID 54911188
6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 18095379
N-[1-(3-fluorophenyl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60677982
N-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylphenyl]acetamide
CID 18095387
3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine
CID 63198309

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole (CID 95040841) is 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole is C[C@@H](Sc1nc2sccn2c1[N+](=O)[O-])c1c(F)cccc1F.
What is the InChIKey of 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is SWLOENOCWSNLFD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H9F2N3O2S2/c1-7(10-8(14)3-2-4-9(10)15)22-11-12(18(19)20)17-5-6-21-13(17)16-11/h2-7H,1H3/t7-/m1/s1.
What are the key properties of 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 341.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 95040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).