6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole

C13H13F3N2OS — CID 79511726

IUPAC6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(C3(C(F)(F)F)CCNC3)sc2c1
InChIInChI=1S/C13H13F3N2OS/c1-19-8-2-3-9-10(6-8)20-11(18-9)12(13(14,15)16)4-5-17-7-12/h2-3,6,17H,4-5,7H2,1H3
InChIKeyMFZMHNNVZWYDCC-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.10
Rot. Bonds2

About 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole

6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole (PubChem CID 79511726) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole
PubChem CID79511726
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole
SMILESCOc1ccc2nc(C3(C(F)(F)F)CCNC3)sc2c1
InChIInChI=1S/C13H13F3N2OS/c1-19-8-2-3-9-10(6-8)20-11(18-9)12(13(14,15)16)4-5-17-7-12/h2-3,6,17H,4-5,7H2,1H3
InChIKeyMFZMHNNVZWYDCC-UHFFFAOYSA-N
XLogP3.10
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 79798746
6-chloro-2-(3-methylpyrrolidin-3-yl)-1,3-benzothiazole
CID 79528379
6-methoxy-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 79519042
2-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazole
CID 166636791
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
6-methyl-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-benzimidazole
CID 63708519
CID 158604119
CID 158604119
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpiperidine-2-carboxamide
CID 104596064
6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114117297
6-fluoro-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1H-benzimidazole
CID 55226691
3-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)phenol
CID 136789802

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole (CID 79511726) is 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole is COc1ccc2nc(C3(C(F)(F)F)CCNC3)sc2c1.
What is the InChIKey of 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
The InChIKey is MFZMHNNVZWYDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-19-8-2-3-9-10(6-8)20-11(18-9)12(13(14,15)16)4-5-17-7-12/h2-3,6,17H,4-5,7H2,1H3.
What are the key properties of 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole?
6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole has a molecular weight of 302.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 79511726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).