4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C17H19BrN2O3S2 — CID 166380161

IUPAC4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCOC2CCCCC21
InChIInChI=1S/C17H19BrN2O3S2/c18-13-7-5-12(6-8-13)17-19-11-16(24-17)25(21,22)20-9-10-23-15-4-2-1-3-14(15)20/h5-8,11,14-15H,1-4,9-10H2
InChIKeyZQFCEYLGIOHXTI-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.90
Rot. Bonds3

About 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 166380161) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID166380161
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCOC2CCCCC21
InChIInChI=1S/C17H19BrN2O3S2/c18-13-7-5-12(6-8-13)17-19-11-16(24-17)25(21,22)20-9-10-23-15-4-2-1-3-14(15)20/h5-8,11,14-15H,1-4,9-10H2
InChIKeyZQFCEYLGIOHXTI-UHFFFAOYSA-N
XLogP3.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045053
4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985795
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62152943
(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 51891765
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890241
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 54877045
4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045232
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62158231
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 61356533
(4aR,8aS)-4-(3-methylquinolin-8-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890221
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314596

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 166380161) is 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(c1cnc(-c2ccc(Br)cc2)s1)N1CCOC2CCCCC21.
What is the InChIKey of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is ZQFCEYLGIOHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c18-13-7-5-12(6-8-13)17-19-11-16(24-17)25(21,22)20-9-10-23-15-4-2-1-3-14(15)20/h5-8,11,14-15H,1-4,9-10H2.
What are the key properties of 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 443.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 166380161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).