(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H12BrN2O3S- — CID 7121410

IUPAC(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H13BrN2O3S/c17-9-3-4-10-11(6-9)23-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(21)22/h1-4,6-8,12-13H,5H2,(H,21,22)(H,18,19,20)/p-1/t7-,8+,12+,13-/m1/s1
InChIKeyYRLQTVLZBUOZGD-BOOASOPXSA-M
MW392.25 g/mol
LogP2.19
Rot. Bonds3

About (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 7121410) has the molecular formula C16H12BrN2O3S- and a molecular weight of 392.25 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID7121410
Molecular FormulaC16H12BrN2O3S-
Molecular Weight392.25 g/mol
Exact Mass390.98
IUPAC Name(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H13BrN2O3S/c17-9-3-4-10-11(6-9)23-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(21)22/h1-4,6-8,12-13H,5H2,(H,21,22)(H,18,19,20)/p-1/t7-,8+,12+,13-/m1/s1
InChIKeyYRLQTVLZBUOZGD-BOOASOPXSA-M
XLogP2.19
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
(2S,3R)-3-[[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 168973747
(1S,2R,4S)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7117228
(1R,2R,4R)-N-(6-bromo-1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6974886
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23907634
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
(1R,2S,3R,4S)-3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6993824

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 7121410) is (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YRLQTVLZBUOZGD-BOOASOPXSA-M. The full InChI is InChI=1S/C16H13BrN2O3S/c17-9-3-4-10-11(6-9)23-16(18-10)19-14(20)12-7-1-2-8(5-7)13(12)15(21)22/h1-4,6-8,12-13H,5H2,(H,21,22)(H,18,19,20)/p-1/t7-,8+,12+,13-/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 7121410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).