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

C25H21N3O4S2 — CID 126337467

IUPAC2-[[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
SMILESCOc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)c1
InChIInChI=1S/C25H21N3O4S2/c1-32-17-4-2-3-15(10-17)26-20(29)12-33-25-27-18-8-7-16(11-19(18)34-25)28-23(30)21-13-5-6-14(9-13)22(21)24(28)31/h2-8,10-11,13-14,21-22H,9,12H2,1H3,(H,26,29)/t13-,14-,21-,22+/m0/s1
InChIKeyASTOLLKECOQNLX-GKHNXXNSSA-N
MW491.59 g/mol
LogP4.35
Rot. Bonds6

About 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

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 (PubChem CID 126337467) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID126337467
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name2-[[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
SMILESCOc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)c1
InChIInChI=1S/C25H21N3O4S2/c1-32-17-4-2-3-15(10-17)26-20(29)12-33-25-27-18-8-7-16(11-19(18)34-25)28-23(30)21-13-5-6-14(9-13)22(21)24(28)31/h2-8,10-11,13-14,21-22H,9,12H2,1H3,(H,26,29)/t13-,14-,21-,22+/m0/s1
InChIKeyASTOLLKECOQNLX-GKHNXXNSSA-N
XLogP4.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
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
(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
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
2-[[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17389111
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126343342
3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23993091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)c1.
What is the InChIKey of 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?
The InChIKey is ASTOLLKECOQNLX-GKHNXXNSSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-32-17-4-2-3-15(10-17)26-20(29)12-33-25-27-18-8-7-16(11-19(18)34-25)28-23(30)21-13-5-6-14(9-13)22(21)24(28)31/h2-8,10-11,13-14,21-22H,9,12H2,1H3,(H,26,29)/t13-,14-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126337467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).