(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

C24H19N3O5S2 — CID 98054379

IUPAC(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
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1
InChIInChI=1S/C24H19N3O5S2/c1-32-18-7-5-16(27(30)31)9-14(18)11-33-24-25-17-6-4-15(10-19(17)34-24)26-22(28)20-12-2-3-13(8-12)21(20)23(26)29/h2-7,9-10,12-13,20-21H,8,11H2,1H3/t12-,13-,20-,21+/m0/s1
InChIKeyRDYAAFIMNVFUBF-BKOMJCAWSA-N
MW493.57 g/mol
LogP4.82
Rot. Bonds6

About (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

(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 (PubChem CID 98054379) has the molecular formula C24H19N3O5S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98054379
Molecular FormulaC24H19N3O5S2
Molecular Weight493.57 g/mol
Exact Mass493.08
IUPAC Name(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
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1
InChIInChI=1S/C24H19N3O5S2/c1-32-18-7-5-16(27(30)31)9-14(18)11-33-24-25-17-6-4-15(10-19(17)34-24)26-22(28)20-12-2-3-13(8-12)21(20)23(26)29/h2-7,9-10,12-13,20-21H,8,11H2,1H3/t12-,13-,20-,21+/m0/s1
InChIKeyRDYAAFIMNVFUBF-BKOMJCAWSA-N
XLogP4.82
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
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,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
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
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
4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136890043
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 5038188

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1.
What is the InChIKey of (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?
The InChIKey is RDYAAFIMNVFUBF-BKOMJCAWSA-N. The full InChI is InChI=1S/C24H19N3O5S2/c1-32-18-7-5-16(27(30)31)9-14(18)11-33-24-25-17-6-4-15(10-19(17)34-24)26-22(28)20-12-2-3-13(8-12)21(20)23(26)29/h2-7,9-10,12-13,20-21H,8,11H2,1H3/t12-,13-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98054379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).