(1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H13Br2ClN2O2S — CID 2313774

IUPAC(1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc2sc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)nc2cc1Cl
InChIInChI=1S/C17H13Br2ClN2O2S/c1-5-2-10-9(4-8(5)20)21-17(25-10)22-15(23)11-6-3-7(12(11)16(22)24)14(19)13(6)18/h2,4,6-7,11-14H,3H2,1H3/t6-,7+,11+,12-,13-,14-/m0/s1
InChIKeyDRJCSJNWJHCHDR-VQOOCBKXSA-N
MW504.63 g/mol
LogP4.54
Rot. Bonds1

About (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 2313774) has the molecular formula C17H13Br2ClN2O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID2313774
Molecular FormulaC17H13Br2ClN2O2S
Molecular Weight504.63 g/mol
Exact Mass501.88
IUPAC Name(1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc2sc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)nc2cc1Cl
InChIInChI=1S/C17H13Br2ClN2O2S/c1-5-2-10-9(4-8(5)20)21-17(25-10)22-15(23)11-6-3-7(12(11)16(22)24)14(19)13(6)18/h2,4,6-7,11-14H,3H2,1H3/t6-,7+,11+,12-,13-,14-/m0/s1
InChIKeyDRJCSJNWJHCHDR-VQOOCBKXSA-N
XLogP4.54
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 2313774) is (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc2sc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@H](Br)[C@H]5Br)[C@@H]4C3=O)nc2cc1Cl.
What is the InChIKey of (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DRJCSJNWJHCHDR-VQOOCBKXSA-N. The full InChI is InChI=1S/C17H13Br2ClN2O2S/c1-5-2-10-9(4-8(5)20)21-17(25-10)22-15(23)11-6-3-7(12(11)16(22)24)14(19)13(6)18/h2,4,6-7,11-14H,3H2,1H3/t6-,7+,11+,12-,13-,14-/m0/s1.
What are the key properties of (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 504.63 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,9S)-8,9-dibromo-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 2313774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).