N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C24H20F4N4OS — CID 87553521

IUPACN-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cnc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccc(OC(F)(F)F)cc3)cc2F)[nH]1
InChIInChI=1S/C24H20F4N4OS/c1-13-12-29-22(30-13)18-10-7-15(11-19(18)25)31-23-32-21-17(3-2-4-20(21)34-23)14-5-8-16(9-6-14)33-24(26,27)28/h5-12,17H,2-4H2,1H3,(H,29,30)(H,31,32)
InChIKeyFTLXPTQOYYXZDF-UHFFFAOYSA-N
MW488.51 g/mol
LogP7.09
Rot. Bonds5

About N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 87553521) has the molecular formula C24H20F4N4OS and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID87553521
Molecular FormulaC24H20F4N4OS
Molecular Weight488.51 g/mol
Exact Mass488.13
IUPAC NameN-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cnc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccc(OC(F)(F)F)cc3)cc2F)[nH]1
InChIInChI=1S/C24H20F4N4OS/c1-13-12-29-22(30-13)18-10-7-15(11-19(18)25)31-23-32-21-17(3-2-4-20(21)34-23)14-5-8-16(9-6-14)33-24(26,27)28/h5-12,17H,2-4H2,1H3,(H,29,30)(H,31,32)
InChIKeyFTLXPTQOYYXZDF-UHFFFAOYSA-N
XLogP7.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 87553521) is N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1cnc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccc(OC(F)(F)F)cc3)cc2F)[nH]1.
What is the InChIKey of N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is FTLXPTQOYYXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4OS/c1-13-12-29-22(30-13)18-10-7-15(11-19(18)25)31-23-32-21-17(3-2-4-20(21)34-23)14-5-8-16(9-6-14)33-24(26,27)28/h5-12,17H,2-4H2,1H3,(H,29,30)(H,31,32).
What are the key properties of N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 488.51 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87553521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).