2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C13H10F3NOS — CID 64976625

IUPAC2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C13H10F3NOS/c14-7-4-6(5-8(15)11(7)16)13-17-12-9(18)2-1-3-10(12)19-13/h4-5,9,18H,1-3H2
InChIKeyRTPZAUMBYRQFCC-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.60
Rot. Bonds1

About 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64976625) has the molecular formula C13H10F3NOS and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64976625
Molecular FormulaC13H10F3NOS
Molecular Weight285.29 g/mol
Exact Mass285.04
IUPAC Name2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C13H10F3NOS/c14-7-4-6(5-8(15)11(7)16)13-17-12-9(18)2-1-3-10(12)19-13/h4-5,9,18H,1-3H2
InChIKeyRTPZAUMBYRQFCC-UHFFFAOYSA-N
XLogP3.60
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64976625) is 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is OC1CCCc2sc(-c3cc(F)c(F)c(F)c3)nc21.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is RTPZAUMBYRQFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NOS/c14-7-4-6(5-8(15)11(7)16)13-17-12-9(18)2-1-3-10(12)19-13/h4-5,9,18H,1-3H2.
What are the key properties of 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 285.29 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64976625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).