3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol

C20H13ClFNOS — CID 91596557

IUPAC3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol
SMILESOc1cccc(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)c1
InChIInChI=1S/C20H13ClFNOS/c21-17-7-2-1-6-16(17)20(22,13-4-3-5-15(24)10-13)14-8-9-18-19(11-14)25-12-23-18/h1-12,24H
InChIKeyAKMICGKTATVRKL-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.92
Rot. Bonds3

About 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol

3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol (PubChem CID 91596557) has the molecular formula C20H13ClFNOS and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol.

Molecular Properties

Compound Name3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol
PubChem CID91596557
Molecular FormulaC20H13ClFNOS
Molecular Weight369.85 g/mol
Exact Mass369.04
IUPAC Name3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol
SMILESOc1cccc(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)c1
InChIInChI=1S/C20H13ClFNOS/c21-17-7-2-1-6-16(17)20(22,13-4-3-5-15(24)10-13)14-8-9-18-19(11-14)25-12-23-18/h1-12,24H
InChIKeyAKMICGKTATVRKL-UHFFFAOYSA-N
XLogP5.92
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]piperazin-1-yl]ethanone
CID 91004074
1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea
CID 91559325
6-(3-chlorophenyl)-1,3-benzothiazole
CID 166918051
2-(1,3-benzothiazol-6-yl)-2-methylpropan-1-ol
CID 117296528
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 146085025
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
1,3-benzothiazol-5-ol
CID 3596506
N-(1,3-benzothiazol-6-yl)-1,1-diphenylmethanimine
CID 175884989
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
1-[bromo(difluoro)methyl]-2-chlorobenzene
CID 58133508
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 112759028
2,2-difluoro-2-(3-hydroxyphenyl)acetyl chloride
CID 105459733

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol?
The IUPAC name of 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol (CID 91596557) is 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol.
What is the SMILES notation for 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol?
The canonical SMILES for 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol is Oc1cccc(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)c1.
What is the InChIKey of 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol?
The InChIKey is AKMICGKTATVRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNOS/c21-17-7-2-1-6-16(17)20(22,13-4-3-5-15(24)10-13)14-8-9-18-19(11-14)25-12-23-18/h1-12,24H.
What are the key properties of 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol?
3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol has a molecular weight of 369.85 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol is sourced from PubChem (CID 91596557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).