2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C13H15N3OS — CID 64975849

IUPAC2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1nn(C)c(C)c1-c1nc2c(s1)CCCC2=O
InChIInChI=1S/C13H15N3OS/c1-7-11(8(2)16(3)15-7)13-14-12-9(17)5-4-6-10(12)18-13/h4-6H2,1-3H3
InChIKeyWKSZDDVTYYZBBZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.68
Rot. Bonds1

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

2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975849) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975849
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1nn(C)c(C)c1-c1nc2c(s1)CCCC2=O
InChIInChI=1S/C13H15N3OS/c1-7-11(8(2)16(3)15-7)13-14-12-9(17)5-4-6-10(12)18-13/h4-6H2,1-3H3
InChIKeyWKSZDDVTYYZBBZ-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975849) is 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cc1nn(C)c(C)c1-c1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is WKSZDDVTYYZBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-7-11(8(2)16(3)15-7)13-14-12-9(17)5-4-6-10(12)18-13/h4-6H2,1-3H3.
What are the key properties of 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpyrazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).