5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one

C27H21F3N2O4S — CID 122195324

IUPAC5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(C(F)(F)F)cc4s3)cc(O)c12
InChIInChI=1S/C27H21F3N2O4S/c28-27(29,30)17-8-9-19-24(12-17)37-26(32-19)31-10-4-5-11-35-18-13-20(33)25-21(34)15-22(36-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,33H,4-5,10-11H2,(H,31,32)
InChIKeyOCYYYXGOWSJYFM-UHFFFAOYSA-N
MW526.54 g/mol
LogP7.07
Rot. Bonds8

About 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one

5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one (PubChem CID 122195324) has the molecular formula C27H21F3N2O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one
PubChem CID122195324
Molecular FormulaC27H21F3N2O4S
Molecular Weight526.54 g/mol
Exact Mass526.12
IUPAC Name5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(C(F)(F)F)cc4s3)cc(O)c12
InChIInChI=1S/C27H21F3N2O4S/c28-27(29,30)17-8-9-19-24(12-17)37-26(32-19)31-10-4-5-11-35-18-13-20(33)25-21(34)15-22(36-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,33H,4-5,10-11H2,(H,31,32)
InChIKeyOCYYYXGOWSJYFM-UHFFFAOYSA-N
XLogP7.07
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one?
The IUPAC name of 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one (CID 122195324) is 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one.
What is the SMILES notation for 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one?
The canonical SMILES for 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCNc3nc4ccc(C(F)(F)F)cc4s3)cc(O)c12.
What is the InChIKey of 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one?
The InChIKey is OCYYYXGOWSJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O4S/c28-27(29,30)17-8-9-19-24(12-17)37-26(32-19)31-10-4-5-11-35-18-13-20(33)25-21(34)15-22(36-23(25)14-18)16-6-2-1-3-7-16/h1-3,6-9,12-15,33H,4-5,10-11H2,(H,31,32).
What are the key properties of 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one?
5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one has a molecular weight of 526.54 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-phenyl-7-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butoxy]chromen-4-one is sourced from PubChem (CID 122195324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).