2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

C16H12BrNO2S — CID 1251217

IUPAC2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(-c2ccccc2Br)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H12BrNO2S/c17-11-7-3-1-5-9(11)14-18-15-13(16(19)20-14)10-6-2-4-8-12(10)21-15/h1,3,5,7H,2,4,6,8H2
InChIKeyBHWCYXGQHJBIQX-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.56
Rot. Bonds1

About 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 1251217) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID1251217
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(-c2ccccc2Br)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H12BrNO2S/c17-11-7-3-1-5-9(11)14-18-15-13(16(19)20-14)10-6-2-4-8-12(10)21-15/h1,3,5,7H,2,4,6,8H2
InChIKeyBHWCYXGQHJBIQX-UHFFFAOYSA-N
XLogP4.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one with MolForge

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Related Compounds

2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 4633853
2-(2-bromophenyl)-6-methylthieno[2,3-d][1,3]oxazin-4-one
CID 3796366
(7S)-7-tert-butyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 2291219
2-[2-(2-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4019091
2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1007076
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
10-[(Z)-2-(furan-2-yl)ethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 92966133
2-[cyclohexyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 10663370
2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
CID 4214551
10-cyclohexyl-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17390918
2-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1183174

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 1251217) is 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is O=c1oc(-c2ccccc2Br)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is BHWCYXGQHJBIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c17-11-7-3-1-5-9(11)14-18-15-13(16(19)20-14)10-6-2-4-8-12(10)21-15/h1,3,5,7H,2,4,6,8H2.
What are the key properties of 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 362.25 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 1251217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).