5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one

C14H14N2OS — CID 44578038

IUPAC5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-c3ccncc3)nc2C1
InChIInChI=1S/C14H14N2OS/c1-14(2)7-10-12(11(17)8-14)18-13(16-10)9-3-5-15-6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyZXTHGVQPYUJWIX-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.36
Rot. Bonds1

About 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44578038) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44578038
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-c3ccncc3)nc2C1
InChIInChI=1S/C14H14N2OS/c1-14(2)7-10-12(11(17)8-14)18-13(16-10)9-3-5-15-6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyZXTHGVQPYUJWIX-UHFFFAOYSA-N
XLogP3.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.36
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-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one (CID 44578038) is 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(-c3ccncc3)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is ZXTHGVQPYUJWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-14(2)7-10-12(11(17)8-14)18-13(16-10)9-3-5-15-6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 258.35 g/mol, XLogP of 3.36, 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-pyridin-4-yl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44578038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).