7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one

C24H17F4NO5S2 — CID 59814857

IUPAC7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C(O)(CC4OCCO4)C(F)(F)F)s3)cc2o1
InChIInChI=1S/C24H17F4NO5S2/c25-14-3-1-13(2-4-14)17-10-20(30)34-18-9-15(5-6-16(17)18)35-22-29-12-19(36-22)23(31,24(26,27)28)11-21-32-7-8-33-21/h1-6,9-10,12,21,31H,7-8,11H2
InChIKeyJNXSFKFXKYTUCA-UHFFFAOYSA-N
MW539.53 g/mol
LogP5.72
Rot. Bonds6

About 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one

7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one (PubChem CID 59814857) has the molecular formula C24H17F4NO5S2 and a molecular weight of 539.53 g/mol. Its IUPAC name is 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
PubChem CID59814857
Molecular FormulaC24H17F4NO5S2
Molecular Weight539.53 g/mol
Exact Mass539.05
IUPAC Name7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C(O)(CC4OCCO4)C(F)(F)F)s3)cc2o1
InChIInChI=1S/C24H17F4NO5S2/c25-14-3-1-13(2-4-14)17-10-20(30)34-18-9-15(5-6-16(17)18)35-22-29-12-19(36-22)23(31,24(26,27)28)11-21-32-7-8-33-21/h1-6,9-10,12,21,31H,7-8,11H2
InChIKeyJNXSFKFXKYTUCA-UHFFFAOYSA-N
XLogP5.72
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one (CID 59814857) is 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(Sc3ncc(C(O)(CC4OCCO4)C(F)(F)F)s3)cc2o1.
What is the InChIKey of 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
The InChIKey is JNXSFKFXKYTUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO5S2/c25-14-3-1-13(2-4-14)17-10-20(30)34-18-9-15(5-6-16(17)18)35-22-29-12-19(36-22)23(31,24(26,27)28)11-21-32-7-8-33-21/h1-6,9-10,12,21,31H,7-8,11H2.
What are the key properties of 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one?
7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one has a molecular weight of 539.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 59814857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).