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

C11H11N3OS — CID 66118915

IUPAC2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCn1cncc1-c1nc2c(s1)CCCC2=O
InChIInChI=1S/C11H11N3OS/c1-14-6-12-5-7(14)11-13-10-8(15)3-2-4-9(10)16-11/h5-6H,2-4H2,1H3
InChIKeyWXDPTWDXZMGVAB-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.06
Rot. Bonds1

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

2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 66118915) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID66118915
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCn1cncc1-c1nc2c(s1)CCCC2=O
InChIInChI=1S/C11H11N3OS/c1-14-6-12-5-7(14)11-13-10-8(15)3-2-4-9(10)16-11/h5-6H,2-4H2,1H3
InChIKeyWXDPTWDXZMGVAB-UHFFFAOYSA-N
XLogP2.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 66118915) is 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cn1cncc1-c1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is WXDPTWDXZMGVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-14-6-12-5-7(14)11-13-10-8(15)3-2-4-9(10)16-11/h5-6H,2-4H2,1H3.
What are the key properties of 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 233.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 66118915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).