1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide

C20H13F3N2O5S — CID 91303354

IUPAC1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide
SMILESO=S1N(Cc2ccc(C(F)(F)F)o2)c2cccnc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H13F3N2O5S/c21-20(22,23)17-4-3-11(30-17)8-25-13-2-1-5-24-18(13)19(31(25)26)9-27-14-7-16-15(6-12(14)19)28-10-29-16/h1-7H,8-10H2
InChIKeyJBZWSRKLMGYORN-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.74
Rot. Bonds2

About 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide (PubChem CID 91303354) has the molecular formula C20H13F3N2O5S and a molecular weight of 450.39 g/mol. Its IUPAC name is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide.

Molecular Properties

Compound Name1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide
PubChem CID91303354
Molecular FormulaC20H13F3N2O5S
Molecular Weight450.39 g/mol
Exact Mass450.05
IUPAC Name1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide
SMILESO=S1N(Cc2ccc(C(F)(F)F)o2)c2cccnc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H13F3N2O5S/c21-20(22,23)17-4-3-11(30-17)8-25-13-2-1-5-24-18(13)19(31(25)26)9-27-14-7-16-15(6-12(14)19)28-10-29-16/h1-7H,8-10H2
InChIKeyJBZWSRKLMGYORN-UHFFFAOYSA-N
XLogP3.74
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide with MolForge

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Related Compounds

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[4,6,10-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-12,3'-[1,2]thiazolo[3,4-b]pyridine] 2'-oxide
CID 91150622
4'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263526
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[4,6,10-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-12,3'-[1,2]thiazolo[3,4-b]pyridine] 2',2'-dioxide
CID 69164791
7'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,5'-pyrrolo[2,3-d]pyrimidine]-6'-thione
CID 87718842
6-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydro-[1,4]dioxino[2,3-f]indole-8,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-7-one
CID 59352361
3-hydroxy-3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 68710369
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 123841269
(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 86699455
5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 58872541
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425
5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-[1,2]thiazolo[3,4-b]pyridine]
CID 69164576

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide?
The IUPAC name of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide (CID 91303354) is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide.
What is the SMILES notation for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide?
The canonical SMILES for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide is O=S1N(Cc2ccc(C(F)(F)F)o2)c2cccnc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide?
The InChIKey is JBZWSRKLMGYORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O5S/c21-20(22,23)17-4-3-11(30-17)8-25-13-2-1-5-24-18(13)19(31(25)26)9-27-14-7-16-15(6-12(14)19)28-10-29-16/h1-7H,8-10H2.
What are the key properties of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide?
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide has a molecular weight of 450.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide is sourced from PubChem (CID 91303354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).