4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole

C16H16F3NS — CID 162613636

IUPAC4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(C3=CC=C(C(F)(F)F)CC3)sc2=C(C)CC1
InChIInChI=1S/C16H16F3NS/c1-9-3-4-10(2)14-13(9)20-15(21-14)11-5-7-12(8-6-11)16(17,18)19/h5,7H,3-4,6,8H2,1-2H3
InChIKeyYXKSLYZSBFFZMU-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.94
Rot. Bonds1

About 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole

4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole (PubChem CID 162613636) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole
PubChem CID162613636
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(C3=CC=C(C(F)(F)F)CC3)sc2=C(C)CC1
InChIInChI=1S/C16H16F3NS/c1-9-3-4-10(2)14-13(9)20-15(21-14)11-5-7-12(8-6-11)16(17,18)19/h5,7H,3-4,6,8H2,1-2H3
InChIKeyYXKSLYZSBFFZMU-UHFFFAOYSA-N
XLogP3.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole (CID 162613636) is 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole is CC1=c2nc(C3=CC=C(C(F)(F)F)CC3)sc2=C(C)CC1.
What is the InChIKey of 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole?
The InChIKey is YXKSLYZSBFFZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-9-3-4-10(2)14-13(9)20-15(21-14)11-5-7-12(8-6-11)16(17,18)19/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole?
4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole has a molecular weight of 311.37 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 162613636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).