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

C17H13N3OS — CID 58828708

IUPAC6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(c3ccccc3)n3ccnc3)cc2s1
InChIInChI=1S/C17H13N3OS/c21-17-19-14-7-6-13(10-15(14)22-17)16(20-9-8-18-11-20)12-4-2-1-3-5-12/h1-11,16H,(H,19,21)
InChIKeyYUIAEBQBJVHDKE-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.42
Rot. Bonds3

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

6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one (PubChem CID 58828708) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one
PubChem CID58828708
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(c3ccccc3)n3ccnc3)cc2s1
InChIInChI=1S/C17H13N3OS/c21-17-19-14-7-6-13(10-15(14)22-17)16(20-9-8-18-11-20)12-4-2-1-3-5-12/h1-11,16H,(H,19,21)
InChIKeyYUIAEBQBJVHDKE-UHFFFAOYSA-N
XLogP3.42
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one (CID 58828708) is 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(C(c3ccccc3)n3ccnc3)cc2s1.
What is the InChIKey of 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is YUIAEBQBJVHDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c21-17-19-14-7-6-13(10-15(14)22-17)16(20-9-8-18-11-20)12-4-2-1-3-5-12/h1-11,16H,(H,19,21).
What are the key properties of 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one?
6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 307.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[imidazol-1-yl(phenyl)methyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 58828708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).