7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H11N3O2S — CID 82485094

IUPAC7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNc1scnc1-c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C12H11N3O2S/c13-12-11(14-6-18-12)7-1-2-9-8(5-7)15-10(16)3-4-17-9/h1-2,5-6H,3-4,13H2,(H,15,16)
InChIKeyOTCAWYLRCDYQNC-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.11
Rot. Bonds1

About 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82485094) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82485094
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNc1scnc1-c1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C12H11N3O2S/c13-12-11(14-6-18-12)7-1-2-9-8(5-7)15-10(16)3-4-17-9/h1-2,5-6H,3-4,13H2,(H,15,16)
InChIKeyOTCAWYLRCDYQNC-UHFFFAOYSA-N
XLogP2.11
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82484573
7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82483858
6-(5-amino-1,3-thiazol-4-yl)-4H-1,4-benzothiazin-3-one
CID 82486044
7-(2-amino-6-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 96667546
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 123210187
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
4-oxo-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764062
4-oxo-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759128
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
6-(5-amino-1,3-thiazol-4-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82489147

Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82485094) is 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Nc1scnc1-c1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is OTCAWYLRCDYQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-12-11(14-6-18-12)7-1-2-9-8(5-7)15-10(16)3-4-17-9/h1-2,5-6H,3-4,13H2,(H,15,16).
What are the key properties of 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 261.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82485094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).