6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole

C20H16N4OS — CID 126624958

IUPAC6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
SMILESCc1ncc(Cc2nc3ccc(Cc4nc5ccccc5s4)cc3o2)[nH]1
InChIInChI=1S/C20H16N4OS/c1-12-21-11-14(22-12)10-19-23-15-7-6-13(8-17(15)25-19)9-20-24-16-4-2-3-5-18(16)26-20/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyYDENJLURQGGNPV-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.65
Rot. Bonds4

About 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole

6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole (PubChem CID 126624958) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
PubChem CID126624958
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole
SMILESCc1ncc(Cc2nc3ccc(Cc4nc5ccccc5s4)cc3o2)[nH]1
InChIInChI=1S/C20H16N4OS/c1-12-21-11-14(22-12)10-19-23-15-7-6-13(8-17(15)25-19)9-20-24-16-4-2-3-5-18(16)26-20/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyYDENJLURQGGNPV-UHFFFAOYSA-N
XLogP4.65
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 173263701
CID 173263701
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
CID 79818498
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
1-[4-(1,3-benzothiazol-2-ylmethyl)thiophen-2-yl]-N-methylmethanamine
CID 79818826
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole (CID 126624958) is 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole is Cc1ncc(Cc2nc3ccc(Cc4nc5ccccc5s4)cc3o2)[nH]1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole?
The InChIKey is YDENJLURQGGNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-12-21-11-14(22-12)10-19-23-15-7-6-13(8-17(15)25-19)9-20-24-16-4-2-3-5-18(16)26-20/h2-8,11H,9-10H2,1H3,(H,21,22).
What are the key properties of 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole?
6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole has a molecular weight of 360.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylmethyl)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 126624958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).