4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one

C15H19N3O2S — CID 70405463

IUPAC4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)N(C(C)C)CS2=O
InChIInChI=1S/C15H19N3O2S/c1-9(2)18-8-21(20)13-5-4-11(7-12(13)18)15-10(3)6-14(19)16-17-15/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,19)
InChIKeyPITDEMAGDUUKKX-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.84
Rot. Bonds2

About 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70405463) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70405463
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)N(C(C)C)CS2=O
InChIInChI=1S/C15H19N3O2S/c1-9(2)18-8-21(20)13-5-4-11(7-12(13)18)15-10(3)6-14(19)16-17-15/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,19)
InChIKeyPITDEMAGDUUKKX-UHFFFAOYSA-N
XLogP1.84
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 70405463) is 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2c(c1)N(C(C)C)CS2=O.
What is the InChIKey of 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is PITDEMAGDUUKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9(2)18-8-21(20)13-5-4-11(7-12(13)18)15-10(3)6-14(19)16-17-15/h4-5,7,9-10H,6,8H2,1-3H3,(H,16,19).
What are the key properties of 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 305.40 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-oxo-3-propan-2-yl-2H-1,3-benzothiazol-5-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70405463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).