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

C19H16BrClN2O3S — CID 124716127

IUPAC(1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1sc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Br)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16BrClN2O3S/c1-7-15(8-2-4-9(21)5-3-8)22-19(27-7)23-17(24)12-10-6-11-13(12)18(25)26-16(11)14(10)20/h2-5,10-14,16H,6H2,1H3,(H,22,23,24)/t10-,11-,12-,13-,14-,16+/m1/s1
InChIKeyQPKBIZLUAQVVDV-XFBSOKCSSA-N
MW467.77 g/mol
LogP4.28
Rot. Bonds3

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

(1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124716127) has the molecular formula C19H16BrClN2O3S and a molecular weight of 467.77 g/mol. Its IUPAC name is (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-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-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124716127
Molecular FormulaC19H16BrClN2O3S
Molecular Weight467.77 g/mol
Exact Mass465.98
IUPAC Name(1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1sc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Br)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16BrClN2O3S/c1-7-15(8-2-4-9(21)5-3-8)22-19(27-7)23-17(24)12-10-6-11-13(12)18(25)26-16(11)14(10)20/h2-5,10-14,16H,6H2,1H3,(H,22,23,24)/t10-,11-,12-,13-,14-,16+/m1/s1
InChIKeyQPKBIZLUAQVVDV-XFBSOKCSSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336356
(1R,2S,3R,4S)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51417002
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715162
(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
(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
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124713862
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 42917876
(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124832705
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(4-bromo-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124712367

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-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-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124716127) is (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-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-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-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-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1sc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Br)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QPKBIZLUAQVVDV-XFBSOKCSSA-N. The full InChI is InChI=1S/C19H16BrClN2O3S/c1-7-15(8-2-4-9(21)5-3-8)22-19(27-7)23-17(24)12-10-6-11-13(12)18(25)26-16(11)14(10)20/h2-5,10-14,16H,6H2,1H3,(H,22,23,24)/t10-,11-,12-,13-,14-,16+/m1/s1.
What are the key properties of (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 467.77 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124716127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).