4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one

C11H10N2OS — CID 56931185

IUPAC4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one
SMILESO=C1CCCN2C(=N1)Sc1ccccc12
InChIInChI=1S/C11H10N2OS/c14-10-6-3-7-13-8-4-1-2-5-9(8)15-11(13)12-10/h1-2,4-5H,3,6-7H2
InChIKeyOMTRYCYVEIHYGX-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.28
Rot. Bonds

About 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one

4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one (PubChem CID 56931185) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one
PubChem CID56931185
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one
SMILESO=C1CCCN2C(=N1)Sc1ccccc12
InChIInChI=1S/C11H10N2OS/c14-10-6-3-7-13-8-4-1-2-5-9(8)15-11(13)12-10/h1-2,4-5H,3,6-7H2
InChIKeyOMTRYCYVEIHYGX-UHFFFAOYSA-N
XLogP2.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
The IUPAC name of 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one (CID 56931185) is 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one.
What is the SMILES notation for 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
The canonical SMILES for 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one is O=C1CCCN2C(=N1)Sc1ccccc12.
What is the InChIKey of 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
The InChIKey is OMTRYCYVEIHYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-6-3-7-13-8-4-1-2-5-9(8)15-11(13)12-10/h1-2,4-5H,3,6-7H2.
What are the key properties of 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one has a molecular weight of 218.28 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one is sourced from PubChem (CID 56931185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).