7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one

C21H11F6NO3S2 — CID 11306654

IUPAC7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(Sc3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)cc2o1
InChIInChI=1S/C21H11F6NO3S2/c22-20(23,24)19(30,21(25,26)27)16-10-28-18(33-16)32-12-6-7-13-14(11-4-2-1-3-5-11)9-17(29)31-15(13)8-12/h1-10,30H
InChIKeyCIPKUCYTIKOXLO-UHFFFAOYSA-N
MW503.45 g/mol
LogP6.38
Rot. Bonds4

About 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one

7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one (PubChem CID 11306654) has the molecular formula C21H11F6NO3S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one
PubChem CID11306654
Molecular FormulaC21H11F6NO3S2
Molecular Weight503.45 g/mol
Exact Mass503.01
IUPAC Name7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(Sc3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)cc2o1
InChIInChI=1S/C21H11F6NO3S2/c22-20(23,24)19(30,21(25,26)27)16-10-28-18(33-16)32-12-6-7-13-14(11-4-2-1-3-5-11)9-17(29)31-15(13)8-12/h1-10,30H
InChIKeyCIPKUCYTIKOXLO-UHFFFAOYSA-N
XLogP6.38
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 11178744
methyl 4-[7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-2-oxochromen-4-yl]benzoate
CID 87462333
4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 87463439
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
7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one
CID 71530209
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36552436
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
7-ethoxy-4-phenylchromen-2-one
CID 678937
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one?
The IUPAC name of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one (CID 11306654) is 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one?
The canonical SMILES for 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one is O=c1cc(-c2ccccc2)c2ccc(Sc3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)cc2o1.
What is the InChIKey of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one?
The InChIKey is CIPKUCYTIKOXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6NO3S2/c22-20(23,24)19(30,21(25,26)27)16-10-28-18(33-16)32-12-6-7-13-14(11-4-2-1-3-5-11)9-17(29)31-15(13)8-12/h1-10,30H.
What are the key properties of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one?
7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one has a molecular weight of 503.45 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-phenylchromen-2-one is sourced from PubChem (CID 11306654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).