2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide

C12H12ClN3O2S — CID 22752378

IUPAC2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
SMILESNC(=O)CN1CC2COc3ccc(Cl)cc3N2C1=S
InChIInChI=1S/C12H12ClN3O2S/c13-7-1-2-10-9(3-7)16-8(6-18-10)4-15(12(16)19)5-11(14)17/h1-3,8H,4-6H2,(H2,14,17)
InChIKeyOXYGKLPZBZOJAS-UHFFFAOYSA-N
MW297.77 g/mol
LogP0.99
Rot. Bonds2

About 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide

2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide (PubChem CID 22752378) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
PubChem CID22752378
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
SMILESNC(=O)CN1CC2COc3ccc(Cl)cc3N2C1=S
InChIInChI=1S/C12H12ClN3O2S/c13-7-1-2-10-9(3-7)16-8(6-18-10)4-15(12(16)19)5-11(14)17/h1-3,8H,4-6H2,(H2,14,17)
InChIKeyOXYGKLPZBZOJAS-UHFFFAOYSA-N
XLogP0.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-2-sulfanylideneethyl)-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
CID 22752536
2-(8-methoxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)ethanethioamide
CID 22752386
2-(1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
CID 12858040
2-(8-chloro-1-oxo-4-phenyl-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide
CID 22752282
2-methyl-2-(1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)propanethioamide
CID 22752724
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
CID 84635818
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
4-[2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetyl]morpholine-2-carboxylic acid
CID 126770019
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70046543

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide?
The IUPAC name of 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide (CID 22752378) is 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide.
What is the SMILES notation for 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide?
The canonical SMILES for 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide is NC(=O)CN1CC2COc3ccc(Cl)cc3N2C1=S.
What is the InChIKey of 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide?
The InChIKey is OXYGKLPZBZOJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-7-1-2-10-9(3-7)16-8(6-18-10)4-15(12(16)19)5-11(14)17/h1-3,8H,4-6H2,(H2,14,17).
What are the key properties of 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide?
2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide has a molecular weight of 297.77 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzoxazin-2-yl)acetamide is sourced from PubChem (CID 22752378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).