4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine

C10H8F3N3O2S — CID 63226733

IUPAC4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NCCC(F)(F)F)ccc2scnc12
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)3-4-14-6-1-2-7-8(15-5-19-7)9(6)16(17)18/h1-2,5,14H,3-4H2
InChIKeyCHNZVXIPIHVYMP-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.57
Rot. Bonds4

About 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine

4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine (PubChem CID 63226733) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
PubChem CID63226733
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(NCCC(F)(F)F)ccc2scnc12
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)3-4-14-6-1-2-7-8(15-5-19-7)9(6)16(17)18/h1-2,5,14H,3-4H2
InChIKeyCHNZVXIPIHVYMP-UHFFFAOYSA-N
XLogP3.57
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932
6-[(4-nitro-1,3-benzothiazol-5-yl)amino]hexanoic acid
CID 43451189
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
N-(2-methoxyethyl)-N'-(4-nitro-1,3-benzothiazol-5-yl)ethane-1,2-diamine
CID 83031015
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61282016
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
CID 64701754
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine?
The IUPAC name of 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine (CID 63226733) is 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine is O=[N+]([O-])c1c(NCCC(F)(F)F)ccc2scnc12.
What is the InChIKey of 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine?
The InChIKey is CHNZVXIPIHVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c11-10(12,13)3-4-14-6-1-2-7-8(15-5-19-7)9(6)16(17)18/h1-2,5,14H,3-4H2.
What are the key properties of 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine?
4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine has a molecular weight of 291.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 63226733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).