4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol

C19H10F3NOS — CID 142679335

IUPAC4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol
SMILESOc1ccc(-c2cc(F)c(-c3nc4ccccc4s3)c(F)c2F)cc1
InChIInChI=1S/C19H10F3NOS/c20-13-9-12(10-5-7-11(24)8-6-10)17(21)18(22)16(13)19-23-14-3-1-2-4-15(14)25-19/h1-9,24H
InChIKeyKFFCPMVNWGNPMT-UHFFFAOYSA-N
MW357.36 g/mol
LogP5.75
Rot. Bonds2

About 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol

4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol (PubChem CID 142679335) has the molecular formula C19H10F3NOS and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol
PubChem CID142679335
Molecular FormulaC19H10F3NOS
Molecular Weight357.36 g/mol
Exact Mass357.04
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol
SMILESOc1ccc(-c2cc(F)c(-c3nc4ccccc4s3)c(F)c2F)cc1
InChIInChI=1S/C19H10F3NOS/c20-13-9-12(10-5-7-11(24)8-6-10)17(21)18(22)16(13)19-23-14-3-1-2-4-15(14)25-19/h1-9,24H
InChIKeyKFFCPMVNWGNPMT-UHFFFAOYSA-N
XLogP5.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
AC265347
CID 52943938
4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
2-(1,3-Benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyacrylonitrile
CID 2865056
3-(1,3-Benzothiazol-2-yl)phenol
CID 242605
4-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
CID 404999
2-Phenylbenzo[d]thiazol-6-ol
CID 10466286
2-(Bis(1,3-benzothiazol-2-ylthio)methyl)phenol
CID 241878
5-Fluoro-2-(3-hydroxyphenyl)benzothiazole
CID 404991
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol (CID 142679335) is 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol is Oc1ccc(-c2cc(F)c(-c3nc4ccccc4s3)c(F)c2F)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol?
The InChIKey is KFFCPMVNWGNPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3NOS/c20-13-9-12(10-5-7-11(24)8-6-10)17(21)18(22)16(13)19-23-14-3-1-2-4-15(14)25-19/h1-9,24H.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol?
4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol has a molecular weight of 357.36 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-2,3,5-trifluorophenyl]phenol is sourced from PubChem (CID 142679335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).