5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one

C14H15NO2S — CID 104806294

IUPAC5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccoc1-c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C14H15NO2S/c1-8-4-5-17-11(8)13-15-9-6-14(2,3)7-10(16)12(9)18-13/h4-5H,6-7H2,1-3H3
InChIKeyAXFLLCJOTRMGHV-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.87
Rot. Bonds1

About 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 104806294) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID104806294
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccoc1-c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C14H15NO2S/c1-8-4-5-17-11(8)13-15-9-6-14(2,3)7-10(16)12(9)18-13/h4-5H,6-7H2,1-3H3
InChIKeyAXFLLCJOTRMGHV-UHFFFAOYSA-N
XLogP3.87
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one (CID 104806294) is 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one is Cc1ccoc1-c1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is AXFLLCJOTRMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-8-4-5-17-11(8)13-15-9-6-14(2,3)7-10(16)12(9)18-13/h4-5H,6-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 261.35 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 104806294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).