3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride

C29H18ClF12NS — CID 89428671

IUPAC3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
SMILESFC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-[n+]2csc3c2CCCC3)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C29H18F12NS.ClH/c30-26(31,32)17-8-15(9-18(12-17)27(33,34)35)21-4-3-5-22(25(21)42-14-43-24-7-2-1-6-23(24)42)16-10-19(28(36,37)38)13-20(11-16)29(39,40)41;/h3-5,8-14H,1-2,6-7H2;1H/q+1;/p-1
InChIKeyYWSLJFAAMICADB-UHFFFAOYSA-M
MW675.97 g/mol
LogP7.32
Rot. Bonds3

About 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride

3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride (PubChem CID 89428671) has the molecular formula C29H18ClF12NS and a molecular weight of 675.97 g/mol. Its IUPAC name is 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride.

Molecular Properties

Compound Name3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
PubChem CID89428671
Molecular FormulaC29H18ClF12NS
Molecular Weight675.97 g/mol
Exact Mass675.07
IUPAC Name3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
SMILESFC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-[n+]2csc3c2CCCC3)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C29H18F12NS.ClH/c30-26(31,32)17-8-15(9-18(12-17)27(33,34)35)21-4-3-5-22(25(21)42-14-43-24-7-2-1-6-23(24)42)16-10-19(28(36,37)38)13-20(11-16)29(39,40)41;/h3-5,8-14H,1-2,6-7H2;1H/q+1;/p-1
InChIKeyYWSLJFAAMICADB-UHFFFAOYSA-M
XLogP7.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.97
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The IUPAC name of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride (CID 89428671) is 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride.
What is the SMILES notation for 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The canonical SMILES for 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride is FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-[n+]2csc3c2CCCC3)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The InChIKey is YWSLJFAAMICADB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H18F12NS.ClH/c30-26(31,32)17-8-15(9-18(12-17)27(33,34)35)21-4-3-5-22(25(21)42-14-43-24-7-2-1-6-23(24)42)16-10-19(28(36,37)38)13-20(11-16)29(39,40)41;/h3-5,8-14H,1-2,6-7H2;1H/q+1;/p-1.
What are the key properties of 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride has a molecular weight of 675.97 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride is sourced from PubChem (CID 89428671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).