2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole

C20H14F3NS — CID 170398034

IUPAC2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(-c2ccc(C3Nc4ccccc4S3)cc2)c1
InChIInChI=1S/C20H14F3NS/c21-20(22,23)16-5-3-4-15(12-16)13-8-10-14(11-9-13)19-24-17-6-1-2-7-18(17)25-19/h1-12,19,24H
InChIKeySMYPXOXXPPWICK-UHFFFAOYSA-N
MW357.40 g/mol
LogP6.59
Rot. Bonds2

About 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole

2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 170398034) has the molecular formula C20H14F3NS and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole
PubChem CID170398034
Molecular FormulaC20H14F3NS
Molecular Weight357.40 g/mol
Exact Mass357.08
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole
SMILESFC(F)(F)c1cccc(-c2ccc(C3Nc4ccccc4S3)cc2)c1
InChIInChI=1S/C20H14F3NS/c21-20(22,23)16-5-3-4-15(12-16)13-8-10-14(11-9-13)19-24-17-6-1-2-7-18(17)25-19/h1-12,19,24H
InChIKeySMYPXOXXPPWICK-UHFFFAOYSA-N
XLogP6.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one
CID 14715205
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
trihydroxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90174149
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
CID 131866586
CID 131866586
sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
CID 46741398
2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 10683160
2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinoxaline
CID 71271669
dihydroxy-methoxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90171711

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole (CID 170398034) is 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole is FC(F)(F)c1cccc(-c2ccc(C3Nc4ccccc4S3)cc2)c1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is SMYPXOXXPPWICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NS/c21-20(22,23)16-5-3-4-15(12-16)13-8-10-14(11-9-13)19-24-17-6-1-2-7-18(17)25-19/h1-12,19,24H.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole?
2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 357.40 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]phenyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 170398034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).