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

C23H13F6NO5S2 — CID 87462333

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cc1
InChIInChI=1S/C23H13F6NO5S2/c1-34-19(32)12-4-2-11(3-5-12)15-9-18(31)35-16-8-13(6-7-14(15)16)36-20-30-10-17(37-20)21(33,22(24,25)26)23(27,28)29/h2-10,33H,1H3
InChIKeyZSMVILIBKRYFRK-UHFFFAOYSA-N
MW561.48 g/mol
LogP6.17
Rot. Bonds5

About 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

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 (PubChem CID 87462333) has the molecular formula C23H13F6NO5S2 and a molecular weight of 561.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID87462333
Molecular FormulaC23H13F6NO5S2
Molecular Weight561.48 g/mol
Exact Mass561.01
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cc1
InChIInChI=1S/C23H13F6NO5S2/c1-34-19(32)12-4-2-11(3-5-12)15-9-18(31)35-16-8-13(6-7-14(15)16)36-20-30-10-17(37-20)21(33,22(24,25)26)23(27,28)29/h2-10,33H,1H3
InChIKeyZSMVILIBKRYFRK-UHFFFAOYSA-N
XLogP6.17
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 56.17
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cc1.
What is the InChIKey of 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?
The InChIKey is ZSMVILIBKRYFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6NO5S2/c1-34-19(32)12-4-2-11(3-5-12)15-9-18(31)35-16-8-13(6-7-14(15)16)36-20-30-10-17(37-20)21(33,22(24,25)26)23(27,28)29/h2-10,33H,1H3.
What are the key properties of 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?
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 has a molecular weight of 561.48 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87462333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).