(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide

C14H12F3N3O5S — CID 25232902

IUPAC(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide
SMILESO=[N+]([O-])c1cn2c(n1)S(=O)C[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C14H12F3N3O5S/c15-14(16,17)25-10-3-1-9(2-4-10)7-24-11-5-19-6-12(20(21)22)18-13(19)26(23)8-11/h1-4,6,11H,5,7-8H2/t11-,26?/m0/s1
InChIKeyICUHTMCUDQNKDK-AIGWJHGLSA-N
MW391.33 g/mol
LogP2.40
Rot. Bonds5

About (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide

(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide (PubChem CID 25232902) has the molecular formula C14H12F3N3O5S and a molecular weight of 391.33 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide
PubChem CID25232902
Molecular FormulaC14H12F3N3O5S
Molecular Weight391.33 g/mol
Exact Mass391.04
IUPAC Name(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide
SMILESO=[N+]([O-])c1cn2c(n1)S(=O)C[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C14H12F3N3O5S/c15-14(16,17)25-10-3-1-9(2-4-10)7-24-11-5-19-6-12(20(21)22)18-13(19)26(23)8-11/h1-4,6,11H,5,7-8H2/t11-,26?/m0/s1
InChIKeyICUHTMCUDQNKDK-AIGWJHGLSA-N
XLogP2.40
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
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 (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide?
The IUPAC name of (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide (CID 25232902) is (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide.
What is the SMILES notation for (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide?
The canonical SMILES for (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide is O=[N+]([O-])c1cn2c(n1)S(=O)C[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide?
The InChIKey is ICUHTMCUDQNKDK-AIGWJHGLSA-N. The full InChI is InChI=1S/C14H12F3N3O5S/c15-14(16,17)25-10-3-1-9(2-4-10)7-24-11-5-19-6-12(20(21)22)18-13(19)26(23)8-11/h1-4,6,11H,5,7-8H2/t11-,26?/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide?
(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide has a molecular weight of 391.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide is sourced from PubChem (CID 25232902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).