5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

C17H24N2O5S2 — CID 51860810

IUPAC5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H24N2O5S2/c20-15(2-1-3-16(21)22)18-17-19(12-7-10-4-5-11(12)6-10)13-8-26(23,24)9-14(13)25-17/h10-14H,1-9H2,(H,21,22)/b18-17-/t10-,11+,12+,13-,14+/m1/s1
InChIKeyVJPUOYOSJIJZRZ-WHZBLZKKSA-N
MW400.52 g/mol
LogP1.53
Rot. Bonds5

About 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid

5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (PubChem CID 51860810) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
PubChem CID51860810
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Name5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H24N2O5S2/c20-15(2-1-3-16(21)22)18-17-19(12-7-10-4-5-11(12)6-10)13-8-26(23,24)9-14(13)25-17/h10-14H,1-9H2,(H,21,22)/b18-17-/t10-,11+,12+,13-,14+/m1/s1
InChIKeyVJPUOYOSJIJZRZ-WHZBLZKKSA-N
XLogP1.53
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

N-[(3aR,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 98191179
N-[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 51860817
N-[(3aS,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 98191215
N-[(3aR,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 124833347
N-[(3aR,6aS)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 124764833
tert-butyl N-[2-[[(3aR,6aS)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 98191237
N-[(3aS,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 124764804
N-[(3aR,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 124764806
N-[(3aR,6aS)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 124832612
5-[[(3aR,6aR)-5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 7740849
5-[[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 3803959
5-[[(3aR,6aR)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 11911309

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid (CID 51860810) is 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
The InChIKey is VJPUOYOSJIJZRZ-WHZBLZKKSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c20-15(2-1-3-16(21)22)18-17-19(12-7-10-4-5-11(12)6-10)13-8-26(23,24)9-14(13)25-17/h10-14H,1-9H2,(H,21,22)/b18-17-/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid?
5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid has a molecular weight of 400.52 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aR)-3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid is sourced from PubChem (CID 51860810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).