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

C11H9ClN2OS — CID 56840242

IUPAC9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one
SMILESO=C1CCCN2C(=N1)Sc1cc(Cl)ccc12
InChIInChI=1S/C11H9ClN2OS/c12-7-3-4-8-9(6-7)16-11-13-10(15)2-1-5-14(8)11/h3-4,6H,1-2,5H2
InChIKeyVJZHRZIVFKLJNC-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.93
Rot. Bonds

About 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one

9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one (PubChem CID 56840242) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one
PubChem CID56840242
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one
SMILESO=C1CCCN2C(=N1)Sc1cc(Cl)ccc12
InChIInChI=1S/C11H9ClN2OS/c12-7-3-4-8-9(6-7)16-11-13-10(15)2-1-5-14(8)11/h3-4,6H,1-2,5H2
InChIKeyVJZHRZIVFKLJNC-UHFFFAOYSA-N
XLogP2.93
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
The IUPAC name of 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one (CID 56840242) is 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one.
What is the SMILES notation for 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
The canonical SMILES for 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one is O=C1CCCN2C(=N1)Sc1cc(Cl)ccc12.
What is the InChIKey of 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
The InChIKey is VJZHRZIVFKLJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-7-3-4-8-9(6-7)16-11-13-10(15)2-1-5-14(8)11/h3-4,6H,1-2,5H2.
What are the key properties of 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one?
9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one has a molecular weight of 252.73 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4,5-dihydro-3H-[1,3]diazepino[2,1-b][1,3]benzothiazol-2-one is sourced from PubChem (CID 56840242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).