8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C16H10F3NO4S — CID 1120868

IUPAC8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCc1nc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCCO4)cs1
InChIInChI=1S/C16H10F3NO4S/c1-7-20-9(6-25-7)11-12(21)8-2-3-10-14(23-5-4-22-10)13(8)24-15(11)16(17,18)19/h2-3,6H,4-5H2,1H3
InChIKeyARXBZLDSJMZKLY-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.01
Rot. Bonds1

About 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 1120868) has the molecular formula C16H10F3NO4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID1120868
Molecular FormulaC16H10F3NO4S
Molecular Weight369.32 g/mol
Exact Mass369.03
IUPAC Name8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCc1nc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCCO4)cs1
InChIInChI=1S/C16H10F3NO4S/c1-7-20-9(6-25-7)11-12(21)8-2-3-10-14(23-5-4-22-10)13(8)24-15(11)16(17,18)19/h2-3,6H,4-5H2,1H3
InChIKeyARXBZLDSJMZKLY-UHFFFAOYSA-N
XLogP4.01
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (CID 1120868) is 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is Cc1nc(-c2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCCO4)cs1.
What is the InChIKey of 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is ARXBZLDSJMZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO4S/c1-7-20-9(6-25-7)11-12(21)8-2-3-10-14(23-5-4-22-10)13(8)24-15(11)16(17,18)19/h2-3,6H,4-5H2,1H3.
What are the key properties of 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 369.32 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methyl-1,3-thiazol-4-yl)-9-(trifluoromethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 1120868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).