N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide

C25H19F5N2O6S2 — CID 154700135

IUPACN-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(CC2COc3ccc(OCc4nc5cc(F)c(F)cc5s4)cc3C2O)c1)C(F)(F)F
InChIInChI=1S/C25H19F5N2O6S2/c26-17-8-19-22(9-18(17)27)39-23(31-19)11-37-15-2-4-21-16(7-15)24(34)13(10-38-21)5-12-6-14(1-3-20(12)33)32-40(35,36)25(28,29)30/h1-4,6-9,13,24,32-34H,5,10-11H2
InChIKeyZEILRBGTCZUBLG-UHFFFAOYSA-N
MW602.56 g/mol
LogP5.41
Rot. Bonds7

About N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 154700135) has the molecular formula C25H19F5N2O6S2 and a molecular weight of 602.56 g/mol. Its IUPAC name is N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID154700135
Molecular FormulaC25H19F5N2O6S2
Molecular Weight602.56 g/mol
Exact Mass602.06
IUPAC NameN-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(CC2COc3ccc(OCc4nc5cc(F)c(F)cc5s4)cc3C2O)c1)C(F)(F)F
InChIInChI=1S/C25H19F5N2O6S2/c26-17-8-19-22(9-18(17)27)39-23(31-19)11-37-15-2-4-21-16(7-15)24(34)13(10-38-21)5-12-6-14(1-3-20(12)33)32-40(35,36)25(28,29)30/h1-4,6-9,13,24,32-34H,5,10-11H2
InChIKeyZEILRBGTCZUBLG-UHFFFAOYSA-N
XLogP5.41
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide (CID 154700135) is N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1ccc(O)c(CC2COc3ccc(OCc4nc5cc(F)c(F)cc5s4)cc3C2O)c1)C(F)(F)F.
What is the InChIKey of N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZEILRBGTCZUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N2O6S2/c26-17-8-19-22(9-18(17)27)39-23(31-19)11-37-15-2-4-21-16(7-15)24(34)13(10-38-21)5-12-6-14(1-3-20(12)33)32-40(35,36)25(28,29)30/h1-4,6-9,13,24,32-34H,5,10-11H2.
What are the key properties of N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 602.56 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 154700135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).