1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide

C26H19F3N2O4S2 — CID 145322935

IUPAC1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC/C(=C\c1csc(-c3ccccc3)n1)[C@H]2O)C(F)(F)F
InChIInChI=1S/C26H19F3N2O4S2/c27-26(28,29)37(33,34)31-22-9-5-4-8-20(22)17-10-11-21-23(13-17)35-14-18(24(21)32)12-19-15-36-25(30-19)16-6-2-1-3-7-16/h1-13,15,24,31-32H,14H2/b18-12+/t24-/m1/s1
InChIKeyIOBSDTLHLOHBOE-IRUWDQCASA-N
MW544.58 g/mol
LogP6.25
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 145322935) has the molecular formula C26H19F3N2O4S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID145322935
Molecular FormulaC26H19F3N2O4S2
Molecular Weight544.58 g/mol
Exact Mass544.07
IUPAC Name1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC/C(=C\c1csc(-c3ccccc3)n1)[C@H]2O)C(F)(F)F
InChIInChI=1S/C26H19F3N2O4S2/c27-26(28,29)37(33,34)31-22-9-5-4-8-20(22)17-10-11-21-23(13-17)35-14-18(24(21)32)12-19-15-36-25(30-19)16-6-2-1-3-7-16/h1-13,15,24,31-32H,14H2/b18-12+/t24-/m1/s1
InChIKeyIOBSDTLHLOHBOE-IRUWDQCASA-N
XLogP6.25
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4S)-4-hydroxy-3-[1-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 158851637
1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 129188609
4-[[(3R,4S)-4-hydroxy-7-[2-(sulfinoamino)phenyl]-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenyl-1,3-thiazole
CID 129196068
1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
CID 129195771
(3Z)-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-2-benzofuran-1-one
CID 59842927
2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
CID 129195972
N-[2-[4-hydroxy-3-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 162105329
N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide;N-[2-[(3R,4S)-4-hydroxy-3-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
CID 159391351
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]indene-1,3-dione
CID 17467522
1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide
CID 129195965
N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 169227892
CID 172941484
CID 172941484

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide (CID 145322935) is 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC/C(=C\c1csc(-c3ccccc3)n1)[C@H]2O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is IOBSDTLHLOHBOE-IRUWDQCASA-N. The full InChI is InChI=1S/C26H19F3N2O4S2/c27-26(28,29)37(33,34)31-22-9-5-4-8-20(22)17-10-11-21-23(13-17)35-14-18(24(21)32)12-19-15-36-25(30-19)16-6-2-1-3-7-16/h1-13,15,24,31-32H,14H2/b18-12+/t24-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 544.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(3E,4R)-4-hydroxy-3-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-4H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 145322935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).