2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone

C15H18N2O4S — CID 122138826

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCSC2CCCCC21
InChIInChI=1S/C15H18N2O4S/c18-13-6-5-10(9-12(13)17(20)21)15(19)16-7-8-22-14-4-2-1-3-11(14)16/h5-6,9,11,14,18H,1-4,7-8H2
InChIKeyOSOYSUSQTRFCFK-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.80
Rot. Bonds2

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone (PubChem CID 122138826) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
PubChem CID122138826
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCSC2CCCCC21
InChIInChI=1S/C15H18N2O4S/c18-13-6-5-10(9-12(13)17(20)21)15(19)16-7-8-22-14-4-2-1-3-11(14)16/h5-6,9,11,14,18H,1-4,7-8H2
InChIKeyOSOYSUSQTRFCFK-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 124568027
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99814874
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
CID 82752359
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577528
[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 99577529
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120689094
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
[(2R)-2-(2,4-dimethylphenyl)-1,3-thiazolidin-3-yl]-(4-methyl-3-nitrophenyl)methanone
CID 1024667
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone
CID 129402805
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone (CID 122138826) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone is O=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCSC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
The InChIKey is OSOYSUSQTRFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-13-6-5-10(9-12(13)17(20)21)15(19)16-7-8-22-14-4-2-1-3-11(14)16/h5-6,9,11,14,18H,1-4,7-8H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone has a molecular weight of 322.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 122138826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).