2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole

C17H15N3OS2 — CID 716428

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1
InChIInChI=1S/C17H15N3OS2/c1-2-21-11-7-8-14-15(9-11)23-17(20-14)22-10-16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyIJRAECOGSBNVOX-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.86
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole (PubChem CID 716428) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole
PubChem CID716428
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1
InChIInChI=1S/C17H15N3OS2/c1-2-21-11-7-8-14-15(9-11)23-17(20-14)22-10-16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyIJRAECOGSBNVOX-UHFFFAOYSA-N
XLogP4.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole (CID 716428) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole is CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
The InChIKey is IJRAECOGSBNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-2-21-11-7-8-14-15(9-11)23-17(20-14)22-10-16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole has a molecular weight of 341.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 716428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).