1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

C17H14F3N3O4S — CID 56574009

IUPAC1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESO=[N+]([O-])c1ccc2nc(NCC(O)COc3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C17H14F3N3O4S/c18-17(19,20)10-2-1-3-13(6-10)27-9-12(24)8-21-16-22-14-5-4-11(23(25)26)7-15(14)28-16/h1-7,12,24H,8-9H2,(H,21,22)
InChIKeyBEIDOSFQQAQLCD-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.08
Rot. Bonds7

About 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 56574009) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID56574009
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESO=[N+]([O-])c1ccc2nc(NCC(O)COc3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C17H14F3N3O4S/c18-17(19,20)10-2-1-3-13(6-10)27-9-12(24)8-21-16-22-14-5-4-11(23(25)26)7-15(14)28-16/h1-7,12,24H,8-9H2,(H,21,22)
InChIKeyBEIDOSFQQAQLCD-UHFFFAOYSA-N
XLogP4.08
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
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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Related Compounds

6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
1-(pyridin-2-ylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 133274208
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
5-[[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]amino]pyrazine-2-carboxylic acid
CID 122053273
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575244
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
1-(propylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 43166208
1-(quinazolin-4-ylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 47982802
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (CID 56574009) is 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is O=[N+]([O-])c1ccc2nc(NCC(O)COc3cccc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is BEIDOSFQQAQLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c18-17(19,20)10-2-1-3-13(6-10)27-9-12(24)8-21-16-22-14-5-4-11(23(25)26)7-15(14)28-16/h1-7,12,24H,8-9H2,(H,21,22).
What are the key properties of 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 413.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 56574009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).