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

C22H18ClF6NS — CID 89428574

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
SMILESCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-[n+]1csc2c1CCCC2.[Cl-]
InChIInChI=1S/C22H18F6NS.ClH/c1-13-5-4-6-17(20(13)29-12-30-19-8-3-2-7-18(19)29)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28;/h4-6,9-12H,2-3,7-8H2,1H3;1H/q+1;/p-1
InChIKeyYTFCIXQTHZADOU-UHFFFAOYSA-M
MW477.90 g/mol
LogP3.92
Rot. Bonds2

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

3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride (PubChem CID 89428574) has the molecular formula C22H18ClF6NS and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
PubChem CID89428574
Molecular FormulaC22H18ClF6NS
Molecular Weight477.90 g/mol
Exact Mass477.08
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
SMILESCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-[n+]1csc2c1CCCC2.[Cl-]
InChIInChI=1S/C22H18F6NS.ClH/c1-13-5-4-6-17(20(13)29-12-30-19-8-3-2-7-18(19)29)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28;/h4-6,9-12H,2-3,7-8H2,1H3;1H/q+1;/p-1
InChIKeyYTFCIXQTHZADOU-UHFFFAOYSA-M
XLogP3.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.92
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-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride (CID 89428574) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride is Cc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-[n+]1csc2c1CCCC2.[Cl-].
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The InChIKey is YTFCIXQTHZADOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18F6NS.ClH/c1-13-5-4-6-17(20(13)29-12-30-19-8-3-2-7-18(19)29)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28;/h4-6,9-12H,2-3,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride has a molecular weight of 477.90 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-6-methylphenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride is sourced from PubChem (CID 89428574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).