2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C24H19F3N4O4S — CID 58044368

IUPAC2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc2ccc(OCC(O)Cn3nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4c3=O)cc2s1
InChIInChI=1S/C24H19F3N4O4S/c1-14-28-20-8-7-19(10-21(20)36-14)34-13-17(32)12-31-23(33)30-11-16(4-9-22(30)29-31)15-2-5-18(6-3-15)35-24(25,26)27/h2-11,17,32H,12-13H2,1H3
InChIKeyKWNBHJZWBRZVEO-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 58044368) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID58044368
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1nc2ccc(OCC(O)Cn3nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4c3=O)cc2s1
InChIInChI=1S/C24H19F3N4O4S/c1-14-28-20-8-7-19(10-21(20)36-14)34-13-17(32)12-31-23(33)30-11-16(4-9-22(30)29-31)15-2-5-18(6-3-15)35-24(25,26)27/h2-11,17,32H,12-13H2,1H3
InChIKeyKWNBHJZWBRZVEO-UHFFFAOYSA-N
XLogP4.42
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 58044368) is 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1nc2ccc(OCC(O)Cn3nc4ccc(-c5ccc(OC(F)(F)F)cc5)cn4c3=O)cc2s1.
What is the InChIKey of 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KWNBHJZWBRZVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-14-28-20-8-7-19(10-21(20)36-14)34-13-17(32)12-31-23(33)30-11-16(4-9-22(30)29-31)15-2-5-18(6-3-15)35-24(25,26)27/h2-11,17,32H,12-13H2,1H3.
What are the key properties of 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 516.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-6-yl)oxy]propyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 58044368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).