1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide

C20H17F3N2O3S2 — CID 129195965

IUPAC1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide
SMILESO=S(Nc1ccccc1-c1ccc2c(c1)OCC(Cc1cscn1)C2O)C(F)(F)F
InChIInChI=1S/C20H17F3N2O3S2/c21-20(22,23)30(27)25-17-4-2-1-3-15(17)12-5-6-16-18(8-12)28-9-13(19(16)26)7-14-10-29-11-24-14/h1-6,8,10-11,13,19,25-26H,7,9H2
InChIKeyLNNSXPLGSXAWMY-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.69
Rot. Bonds5

About 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide

1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide (PubChem CID 129195965) has the molecular formula C20H17F3N2O3S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide
PubChem CID129195965
Molecular FormulaC20H17F3N2O3S2
Molecular Weight454.50 g/mol
Exact Mass454.06
IUPAC Name1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide
SMILESO=S(Nc1ccccc1-c1ccc2c(c1)OCC(Cc1cscn1)C2O)C(F)(F)F
InChIInChI=1S/C20H17F3N2O3S2/c21-20(22,23)30(27)25-17-4-2-1-3-15(17)12-5-6-16-18(8-12)28-9-13(19(16)26)7-14-10-29-11-24-14/h1-6,8,10-11,13,19,25-26H,7,9H2
InChIKeyLNNSXPLGSXAWMY-UHFFFAOYSA-N
XLogP4.69
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide?
The IUPAC name of 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) is 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide is O=S(Nc1ccccc1-c1ccc2c(c1)OCC(Cc1cscn1)C2O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide?
The InChIKey is LNNSXPLGSXAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S2/c21-20(22,23)30(27)25-17-4-2-1-3-15(17)12-5-6-16-18(8-12)28-9-13(19(16)26)7-14-10-29-11-24-14/h1-6,8,10-11,13,19,25-26H,7,9H2.
What are the key properties of 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide?
1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide has a molecular weight of 454.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 129195965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).