7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one

C24H21F3N2O5S — CID 162516423

IUPAC7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
SMILESCc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIInChI=1S/C24H21F3N2O5S/c1-14-19-7-6-18(32-13-16(30)12-29-23-28-8-9-35-23)11-21(19)33-22(31)20(14)10-15-2-4-17(5-3-15)34-24(25,26)27/h2-9,11,16,30H,10,12-13H2,1H3,(H,28,29)
InChIKeyMVVYPEYNJOYHLG-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.90
Rot. Bonds9

About 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one

7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one (PubChem CID 162516423) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
PubChem CID162516423
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
SMILESCc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIInChI=1S/C24H21F3N2O5S/c1-14-19-7-6-18(32-13-16(30)12-29-23-28-8-9-35-23)11-21(19)33-22(31)20(14)10-15-2-4-17(5-3-15)34-24(25,26)27/h2-9,11,16,30H,10,12-13H2,1H3,(H,28,29)
InChIKeyMVVYPEYNJOYHLG-UHFFFAOYSA-N
XLogP4.90
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one (CID 162516423) is 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one is Cc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12.
What is the InChIKey of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
The InChIKey is MVVYPEYNJOYHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-14-19-7-6-18(32-13-16(30)12-29-23-28-8-9-35-23)11-21(19)33-22(31)20(14)10-15-2-4-17(5-3-15)34-24(25,26)27/h2-9,11,16,30H,10,12-13H2,1H3,(H,28,29).
What are the key properties of 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one?
7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 506.50 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(1,3-thiazol-2-ylamino)propoxy]-4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 162516423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).