2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole

C18H12N2O2S2 — CID 2738216

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1
InChIInChI=1S/C18H12N2O2S2/c1-2-4-16-12(3-1)19-18(24-16)13-10-23-17(20-13)11-5-6-14-15(9-11)22-8-7-21-14/h1-6,9-10H,7-8H2
InChIKeyVSRSEZXLRXGXGC-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.86
Rot. Bonds2

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole (PubChem CID 2738216) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole
PubChem CID2738216
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1
InChIInChI=1S/C18H12N2O2S2/c1-2-4-16-12(3-1)19-18(24-16)13-10-23-17(20-13)11-5-6-14-15(9-11)22-8-7-21-14/h1-6,9-10H,7-8H2
InChIKeyVSRSEZXLRXGXGC-UHFFFAOYSA-N
XLogP4.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole (CID 2738216) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole is c1ccc2sc(-c3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole?
The InChIKey is VSRSEZXLRXGXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c1-2-4-16-12(3-1)19-18(24-16)13-10-23-17(20-13)11-5-6-14-15(9-11)22-8-7-21-14/h1-6,9-10H,7-8H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole has a molecular weight of 352.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 2738216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).