6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one

C18H15N3OS — CID 42597583

IUPAC6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(C(c3ccccc3)n3ccnc3)ccc21
InChIInChI=1S/C18H15N3OS/c1-20-15-8-7-14(11-16(15)23-18(20)22)17(21-10-9-19-12-21)13-5-3-2-4-6-13/h2-12,17H,1H3
InChIKeyMUKNPHBYMDLDHT-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.43
Rot. Bonds3

About 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one

6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 42597583) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID42597583
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(C(c3ccccc3)n3ccnc3)ccc21
InChIInChI=1S/C18H15N3OS/c1-20-15-8-7-14(11-16(15)23-18(20)22)17(21-10-9-19-12-21)13-5-3-2-4-6-13/h2-12,17H,1H3
InChIKeyMUKNPHBYMDLDHT-UHFFFAOYSA-N
XLogP3.43
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one (CID 42597583) is 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(C(c3ccccc3)n3ccnc3)ccc21.
What is the InChIKey of 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is MUKNPHBYMDLDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-20-15-8-7-14(11-16(15)23-18(20)22)17(21-10-9-19-12-21)13-5-3-2-4-6-13/h2-12,17H,1H3.
What are the key properties of 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 321.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[imidazol-1-yl(phenyl)methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 42597583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).