(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C16H12BrN3O5S — CID 124832170

IUPAC(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C16H12BrN3O5S/c17-12-6-4-7-11(15(22)25-13(7)12)10(6)14(21)19-16-18-8-2-1-5(20(23)24)3-9(8)26-16/h1-3,6-7,10-13H,4H2,(H,18,19,21)/t6-,7-,10-,11-,12-,13+/m1/s1
InChIKeyHORVXTZTITZRIP-BOKPKCGUSA-N
MW438.26 g/mol
LogP2.71
Rot. Bonds3

About (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124832170) has the molecular formula C16H12BrN3O5S and a molecular weight of 438.26 g/mol. Its IUPAC name is (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124832170
Molecular FormulaC16H12BrN3O5S
Molecular Weight438.26 g/mol
Exact Mass436.97
IUPAC Name(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C16H12BrN3O5S/c17-12-6-4-7-11(15(22)25-13(7)12)10(6)14(21)19-16-18-8-2-1-5(20(23)24)3-9(8)26-16/h1-3,6-7,10-13H,4H2,(H,18,19,21)/t6-,7-,10-,11-,12-,13+/m1/s1
InChIKeyHORVXTZTITZRIP-BOKPKCGUSA-N
XLogP2.71
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,6S,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98648643
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124832169
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124833597
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352493
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715680
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124832170) is (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br.
What is the InChIKey of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is HORVXTZTITZRIP-BOKPKCGUSA-N. The full InChI is InChI=1S/C16H12BrN3O5S/c17-12-6-4-7-11(15(22)25-13(7)12)10(6)14(21)19-16-18-8-2-1-5(20(23)24)3-9(8)26-16/h1-3,6-7,10-13H,4H2,(H,18,19,21)/t6-,7-,10-,11-,12-,13+/m1/s1.
What are the key properties of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 438.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124832170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).