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

C18H16F3NO5S — CID 91002320

IUPAC4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one
SMILESCCCc1c(OCCn2c(O)csc2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C18H16F3NO5S/c1-2-3-11-13(26-7-6-22-14(23)9-28-17(22)25)5-4-10-12(18(19,20)21)8-15(24)27-16(10)11/h4-5,8-9,23H,2-3,6-7H2,1H3
InChIKeyWSSBQERIFTVDKH-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.77
Rot. Bonds6

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

4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one (PubChem CID 91002320) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one
PubChem CID91002320
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one
SMILESCCCc1c(OCCn2c(O)csc2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C18H16F3NO5S/c1-2-3-11-13(26-7-6-22-14(23)9-28-17(22)25)5-4-10-12(18(19,20)21)8-15(24)27-16(10)11/h4-5,8-9,23H,2-3,6-7H2,1H3
InChIKeyWSSBQERIFTVDKH-UHFFFAOYSA-N
XLogP3.77
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one (CID 91002320) is 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one is CCCc1c(OCCn2c(O)csc2=O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one?
The InChIKey is WSSBQERIFTVDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-2-3-11-13(26-7-6-22-14(23)9-28-17(22)25)5-4-10-12(18(19,20)21)8-15(24)27-16(10)11/h4-5,8-9,23H,2-3,6-7H2,1H3.
What are the key properties of 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one?
4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one has a molecular weight of 415.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxyethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 91002320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).