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

C22H20N2O2S2 — CID 98539807

IUPAC(1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(S[C@H]4C=CCCC4)sc3c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C22H20N2O2S2/c25-20-18-12-6-7-13(10-12)19(18)21(26)24(20)14-8-9-16-17(11-14)28-22(23-16)27-15-4-2-1-3-5-15/h2,4,6-9,11-13,15,18-19H,1,3,5,10H2/t12-,13-,15-,18-,19-/m0/s1
InChIKeyLEFZOUDMQFBAFK-QBQAKCNGSA-N
MW408.55 g/mol
LogP4.81
Rot. Bonds3

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

(1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98539807) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98539807
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name(1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(S[C@H]4C=CCCC4)sc3c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C22H20N2O2S2/c25-20-18-12-6-7-13(10-12)19(18)21(26)24(20)14-8-9-16-17(11-14)28-22(23-16)27-15-4-2-1-3-5-15/h2,4,6-9,11-13,15,18-19H,1,3,5,10H2/t12-,13-,15-,18-,19-/m0/s1
InChIKeyLEFZOUDMQFBAFK-QBQAKCNGSA-N
XLogP4.81
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7R)-4-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1379559
4-[[6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 98122539
2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126344051
2-[[6-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 126337467
(1R,2R,6S,7R)-4-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98054379
N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 126342826
4-(6-bromo-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 168973819
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 124553144
(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 126339522
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98539807) is (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-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-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(S[C@H]4C=CCCC4)sc3c1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LEFZOUDMQFBAFK-QBQAKCNGSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c25-20-18-12-6-7-13(10-12)19(18)21(26)24(20)14-8-9-16-17(11-14)28-22(23-16)27-15-4-2-1-3-5-15/h2,4,6-9,11-13,15,18-19H,1,3,5,10H2/t12-,13-,15-,18-,19-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 408.55 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98539807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).