2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H16BrF6NO3S — CID 11599636

IUPAC2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(OCCOc2ccc3c(-c4ccc(Br)cc4)nsc3c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16BrF6NO3S/c25-16-5-1-14(2-6-16)21-19-10-9-18(13-20(19)36-32-21)35-12-11-34-17-7-3-15(4-8-17)22(33,23(26,27)28)24(29,30)31/h1-10,13,33H,11-12H2
InChIKeyPDIKFCIWXHGTEZ-UHFFFAOYSA-N
MW592.36 g/mol
LogP7.50
Rot. Bonds7

About 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11599636) has the molecular formula C24H16BrF6NO3S and a molecular weight of 592.36 g/mol. Its IUPAC name is 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11599636
Molecular FormulaC24H16BrF6NO3S
Molecular Weight592.36 g/mol
Exact Mass590.99
IUPAC Name2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(OCCOc2ccc3c(-c4ccc(Br)cc4)nsc3c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16BrF6NO3S/c25-16-5-1-14(2-6-16)21-19-10-9-18(13-20(19)36-32-21)35-12-11-34-17-7-3-15(4-8-17)22(33,23(26,27)28)24(29,30)31/h1-10,13,33H,11-12H2
InChIKeyPDIKFCIWXHGTEZ-UHFFFAOYSA-N
XLogP7.50
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.36
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11599636) is 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(OCCOc2ccc3c(-c4ccc(Br)cc4)nsc3c2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PDIKFCIWXHGTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF6NO3S/c25-16-5-1-14(2-6-16)21-19-10-9-18(13-20(19)36-32-21)35-12-11-34-17-7-3-15(4-8-17)22(33,23(26,27)28)24(29,30)31/h1-10,13,33H,11-12H2.
What are the key properties of 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 592.36 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]ethoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11599636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).