4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

C22H16F3NO3S2 — CID 11178744

IUPAC4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESCC[C@@](O)(c1cnc(Sc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1)C(F)(F)F
InChIInChI=1S/C22H16F3NO3S2/c1-2-21(28,22(23,24)25)18-12-26-20(31-18)30-14-8-9-15-16(13-6-4-3-5-7-13)11-19(27)29-17(15)10-14/h3-12,28H,2H2,1H3/t21-/m1/s1
InChIKeyKODJGDQABHDJFP-OAQYLSRUSA-N
MW463.50 g/mol
LogP6.23
Rot. Bonds5

About 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (PubChem CID 11178744) has the molecular formula C22H16F3NO3S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
PubChem CID11178744
Molecular FormulaC22H16F3NO3S2
Molecular Weight463.50 g/mol
Exact Mass463.05
IUPAC Name4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESCC[C@@](O)(c1cnc(Sc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1)C(F)(F)F
InChIInChI=1S/C22H16F3NO3S2/c1-2-21(28,22(23,24)25)18-12-26-20(31-18)30-14-8-9-15-16(13-6-4-3-5-7-13)11-19(27)29-17(15)10-14/h3-12,28H,2H2,1H3/t21-/m1/s1
InChIKeyKODJGDQABHDJFP-OAQYLSRUSA-N
XLogP6.23
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The IUPAC name of 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (CID 11178744) is 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.
What is the SMILES notation for 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The canonical SMILES for 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is CC[C@@](O)(c1cnc(Sc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1)C(F)(F)F.
What is the InChIKey of 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The InChIKey is KODJGDQABHDJFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16F3NO3S2/c1-2-21(28,22(23,24)25)18-12-26-20(31-18)30-14-8-9-15-16(13-6-4-3-5-7-13)11-19(27)29-17(15)10-14/h3-12,28H,2H2,1H3/t21-/m1/s1.
What are the key properties of 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one has a molecular weight of 463.50 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[[5-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is sourced from PubChem (CID 11178744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).