3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one

C21H22F3NO5S — CID 90823087

IUPAC3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CC)c1OCCCn1c(O)csc1=O
InChIInChI=1S/C21H22F3NO5S/c1-3-6-12-9-14-15(21(22,23)24)10-17(27)30-19(14)13(4-2)18(12)29-8-5-7-25-16(26)11-31-20(25)28/h9-11,26H,3-8H2,1-2H3
InChIKeyKETSRLDSWXEZBN-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.72
Rot. Bonds8

About 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one

3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 90823087) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one
PubChem CID90823087
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CC)c1OCCCn1c(O)csc1=O
InChIInChI=1S/C21H22F3NO5S/c1-3-6-12-9-14-15(21(22,23)24)10-17(27)30-19(14)13(4-2)18(12)29-8-5-7-25-16(26)11-31-20(25)28/h9-11,26H,3-8H2,1-2H3
InChIKeyKETSRLDSWXEZBN-UHFFFAOYSA-N
XLogP4.72
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one
CID 90781803
4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one
CID 91002320
8-butyl-6-propyl-7-[4-(1,3-thiazolidin-3-yl)butoxy]-4-(trifluoromethyl)chromen-2-one
CID 154063137
4-hydroxy-3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-1-propan-2-ylimidazol-2-one
CID 91293803
4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one
CID 90776894
3-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybut-2-enyl]-1,3-thiazolidine-2,4-dione
CID 76675816
N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide
CID 88954582
3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one
CID 162557380
7-(6-aminohexoxy)-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 89009766
1-(2,5-difluorophenyl)-4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]imidazol-2-one
CID 90932247
4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-[3-(trifluoromethyl)phenyl]imidazol-2-one
CID 91039668
7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 87480962

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one (CID 90823087) is 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one is CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CC)c1OCCCn1c(O)csc1=O.
What is the InChIKey of 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is KETSRLDSWXEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-3-6-12-9-14-15(21(22,23)24)10-17(27)30-19(14)13(4-2)18(12)29-8-5-7-25-16(26)11-31-20(25)28/h9-11,26H,3-8H2,1-2H3.
What are the key properties of 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one?
3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 457.47 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-ethyl-2-oxo-6-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 90823087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).