1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H20N4O2S — CID 59604263

IUPAC1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5ncsc5c3)CCO4)cc2[nH]1
InChIInChI=1S/C25H20N4O2S/c1-15-27-20-5-2-17(11-22(20)28-15)16-4-7-23-19(10-16)13-29(8-9-31-23)25(30)18-3-6-21-24(12-18)32-14-26-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,27,28)
InChIKeyVVISZWYXSIDRHQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.18
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604263) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604263
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5ncsc5c3)CCO4)cc2[nH]1
InChIInChI=1S/C25H20N4O2S/c1-15-27-20-5-2-17(11-22(20)28-15)16-4-7-23-19(10-16)13-29(8-9-31-23)25(30)18-3-6-21-24(12-18)32-14-26-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,27,28)
InChIKeyVVISZWYXSIDRHQ-UHFFFAOYSA-N
XLogP5.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604263) is 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc5ncsc5c3)CCO4)cc2[nH]1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is VVISZWYXSIDRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-15-27-20-5-2-17(11-22(20)28-15)16-4-7-23-19(10-16)13-29(8-9-31-23)25(30)18-3-6-21-24(12-18)32-14-26-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,27,28).
What are the key properties of 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 440.53 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).