4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C12H10ClN3O2S — CID 104525333

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C12H10ClN3O2S/c13-12-15-14-10(19-12)7-16-5-6-18-9-4-2-1-3-8(9)11(16)17/h1-4H,5-7H2
InChIKeyQPLAZGALSDAMOE-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.23
Rot. Bonds2

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104525333) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104525333
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C12H10ClN3O2S/c13-12-15-14-10(19-12)7-16-5-6-18-9-4-2-1-3-8(9)11(16)17/h1-4H,5-7H2
InChIKeyQPLAZGALSDAMOE-UHFFFAOYSA-N
XLogP2.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104525333) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OCCN1Cc1nnc(Cl)s1.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is QPLAZGALSDAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c13-12-15-14-10(19-12)7-16-5-6-18-9-4-2-1-3-8(9)11(16)17/h1-4H,5-7H2.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 295.75 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).