N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C12H13F3N2OS — CID 43153349

IUPACN-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCOCCCNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H13F3N2OS/c1-18-6-2-5-16-11-17-9-7-8(12(13,14)15)3-4-10(9)19-11/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyRWINWYBJWYWVSJ-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.76
Rot. Bonds5

About N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 43153349) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID43153349
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC NameN-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCOCCCNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H13F3N2OS/c1-18-6-2-5-16-11-17-9-7-8(12(13,14)15)3-4-10(9)19-11/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyRWINWYBJWYWVSJ-UHFFFAOYSA-N
XLogP3.76
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Thiourea, N-2-benzothiazolyl-N'-(2-phenylethyl)-
CID 3001119
N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 640711
Benzothiazol-2-yl-o-tolyl-amine
CID 2360617
N-(2-Phenylethyl)-2-benzothiazolamine
CID 2404858
N-Ethyl-2-benzothiazolamine
CID 34201
Benzyl-(6-methyl-benzothiazol-2-yl)-amine
CID 2363758
N-(2,3-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 853543
N-benzyl-6-fluoro-1,3-benzothiazol-2-amine
CID 2095689
5-Methyl-2-benzothiazolamine
CID 26889
N-[5-(2-methoxyethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-1,3-benzothiazol-2-amine
CID 665219
4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191998
N-(1,2-diphenylethyl)-1,3-benzothiazol-2-amine
CID 9973922

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 43153349) is N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is COCCCNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is RWINWYBJWYWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-18-6-2-5-16-11-17-9-7-8(12(13,14)15)3-4-10(9)19-11/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 290.31 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43153349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).