N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C13H13F3N2OS2 — CID 104576581

IUPACN-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESO=S1CCC(Nc2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C13H13F3N2OS2/c14-13(15,16)8-1-2-11-10(7-8)18-12(20-11)17-9-3-5-21(19)6-4-9/h1-2,7,9H,3-6H2,(H,17,18)
InChIKeyNSAVZMMISYQMDV-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.64
Rot. Bonds2

About N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 104576581) has the molecular formula C13H13F3N2OS2 and a molecular weight of 334.39 g/mol. Its IUPAC name is N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID104576581
Molecular FormulaC13H13F3N2OS2
Molecular Weight334.39 g/mol
Exact Mass334.04
IUPAC NameN-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESO=S1CCC(Nc2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C13H13F3N2OS2/c14-13(15,16)8-1-2-11-10(7-8)18-12(20-11)17-9-3-5-21(19)6-4-9/h1-2,7,9H,3-6H2,(H,17,18)
InChIKeyNSAVZMMISYQMDV-UHFFFAOYSA-N
XLogP3.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-chloroazetidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 140893601
N-(3-methylsulfanylcyclopentyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 103704136
N-(2,3-dimethylcyclopentyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64922635
(2-fluorophenyl)-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]piperidin-1-yl]methanone
CID 133316892
N-piperidin-4-yl-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 164533286
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302
2-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propan-1-ol
CID 133367327
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 7131992
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631

Frequently Asked Questions

What is the IUPAC name of N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 104576581) is N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is O=S1CCC(Nc2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is NSAVZMMISYQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS2/c14-13(15,16)8-1-2-11-10(7-8)18-12(20-11)17-9-3-5-21(19)6-4-9/h1-2,7,9H,3-6H2,(H,17,18).
What are the key properties of N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 334.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxothian-4-yl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 104576581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).