6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine

C17H14F3N3O3S — CID 56575244

IUPAC6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3ccc(COCC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)10-26-9-12-3-1-11(2-4-12)8-21-16-22-14-6-5-13(23(24)25)7-15(14)27-16/h1-7H,8-10H2,(H,21,22)
InChIKeyYHIPPYQKPYBLFV-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.90
Rot. Bonds7

About 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine

6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 56575244) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
PubChem CID56575244
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3ccc(COCC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)10-26-9-12-3-1-11(2-4-12)8-21-16-22-14-6-5-13(23(24)25)7-15(14)27-16/h1-7H,8-10H2,(H,21,22)
InChIKeyYHIPPYQKPYBLFV-UHFFFAOYSA-N
XLogP4.90
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
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-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 56574095
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 56574009
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987
N-(1,3-benzothiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35848386
N-[2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 118365004
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine (CID 56575244) is 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCc3ccc(COCC(F)(F)F)cc3)sc2c1.
What is the InChIKey of 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is YHIPPYQKPYBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)10-26-9-12-3-1-11(2-4-12)8-21-16-22-14-6-5-13(23(24)25)7-15(14)27-16/h1-7H,8-10H2,(H,21,22).
What are the key properties of 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine?
6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 397.38 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56575244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).