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

C17H13ClN2O2S — CID 23307052

IUPAC(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc2sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)nc2cc1Cl
InChIInChI=1S/C17H13ClN2O2S/c1-7-4-12-11(6-10(7)18)19-17(23-12)20-15(21)13-8-2-3-9(5-8)14(13)16(20)22/h2-4,6,8-9,13-14H,5H2,1H3/t8-,9-,13-,14-/m0/s1
InChIKeyOIDIXJWZCFLRSJ-WBRVRECLSA-N
MW344.82 g/mol
LogP3.57
Rot. Bonds1

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

(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23307052) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23307052
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc2sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)nc2cc1Cl
InChIInChI=1S/C17H13ClN2O2S/c1-7-4-12-11(6-10(7)18)19-17(23-12)20-15(21)13-8-2-3-9(5-8)14(13)16(20)22/h2-4,6,8-9,13-14H,5H2,1H3/t8-,9-,13-,14-/m0/s1
InChIKeyOIDIXJWZCFLRSJ-WBRVRECLSA-N
XLogP3.57
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973819
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
(2R,6S)-4-(6-prop-2-ynoxy-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973838
(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 168973697
(2S)-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124827116
(2R,6S)-4-[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973870
(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575695
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23307052) is (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc2sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)nc2cc1Cl.
What is the InChIKey of (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OIDIXJWZCFLRSJ-WBRVRECLSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-7-4-12-11(6-10(7)18)19-17(23-12)20-15(21)13-8-2-3-9(5-8)14(13)16(20)22/h2-4,6,8-9,13-14H,5H2,1H3/t8-,9-,13-,14-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 344.82 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23307052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).