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

C24H18N2O4S2 — CID 98122539

IUPAC4-[[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
SMILESO=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1
InChIInChI=1S/C24H18N2O4S2/c27-21-19-14-5-6-15(9-14)20(19)22(28)26(21)16-7-8-17-18(10-16)32-24(25-17)31-11-12-1-3-13(4-2-12)23(29)30/h1-8,10,14-15,19-20H,9,11H2,(H,29,30)/t14-,15-,19-,20-/m0/s1
InChIKeyNGZVMRYAACZTOO-SLUIBLPYSA-N
MW462.55 g/mol
LogP4.60
Rot. Bonds5

About 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

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 (PubChem CID 98122539) has the molecular formula C24H18N2O4S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID98122539
Molecular FormulaC24H18N2O4S2
Molecular Weight462.55 g/mol
Exact Mass462.07
IUPAC Name4-[[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
SMILESO=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1
InChIInChI=1S/C24H18N2O4S2/c27-21-19-14-5-6-15(9-14)20(19)22(28)26(21)16-7-8-17-18(10-16)32-24(25-17)31-11-12-1-3-13(4-2-12)23(29)30/h1-8,10,14-15,19-20H,9,11H2,(H,29,30)/t14-,15-,19-,20-/m0/s1
InChIKeyNGZVMRYAACZTOO-SLUIBLPYSA-N
XLogP4.60
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
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
(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
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
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,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
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-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 124581588
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 4235792
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is NGZVMRYAACZTOO-SLUIBLPYSA-N. The full InChI is InChI=1S/C24H18N2O4S2/c27-21-19-14-5-6-15(9-14)20(19)22(28)26(21)16-7-8-17-18(10-16)32-24(25-17)31-11-12-1-3-13(4-2-12)23(29)30/h1-8,10,14-15,19-20H,9,11H2,(H,29,30)/t14-,15-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98122539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).