4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol

C18H15Cl3N2O2S — CID 67274905

IUPAC4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2scnc2c1N1CCC(Oc2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H15Cl3N2O2S/c19-12-7-11(8-13(20)16(12)21)25-10-3-5-23(6-4-10)18-14(24)1-2-15-17(18)22-9-26-15/h1-2,7-10,24H,3-6H2
InChIKeyAIVUTIPMBSWREJ-UHFFFAOYSA-N
MW429.76 g/mol
LogP6.01
Rot. Bonds3

About 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol

4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol (PubChem CID 67274905) has the molecular formula C18H15Cl3N2O2S and a molecular weight of 429.76 g/mol. Its IUPAC name is 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol
PubChem CID67274905
Molecular FormulaC18H15Cl3N2O2S
Molecular Weight429.76 g/mol
Exact Mass427.99
IUPAC Name4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol
SMILESOc1ccc2scnc2c1N1CCC(Oc2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H15Cl3N2O2S/c19-12-7-11(8-13(20)16(12)21)25-10-3-5-23(6-4-10)18-14(24)1-2-15-17(18)22-9-26-15/h1-2,7-10,24H,3-6H2
InChIKeyAIVUTIPMBSWREJ-UHFFFAOYSA-N
XLogP6.01
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol?
The IUPAC name of 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol (CID 67274905) is 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol.
What is the SMILES notation for 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol?
The canonical SMILES for 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol is Oc1ccc2scnc2c1N1CCC(Oc2cc(Cl)c(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol?
The InChIKey is AIVUTIPMBSWREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2S/c19-12-7-11(8-13(20)16(12)21)25-10-3-5-23(6-4-10)18-14(24)1-2-15-17(18)22-9-26-15/h1-2,7-10,24H,3-6H2.
What are the key properties of 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol?
4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol has a molecular weight of 429.76 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4,5-trichlorophenoxy)piperidin-1-yl]-1,3-benzothiazol-5-ol is sourced from PubChem (CID 67274905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).