(1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C20H18N6O8S2 — CID 135196912

About (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

(1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 135196912) has the molecular formula C20H18N6O8S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• PubChem CID: 135196912
• Molecular Formula: C20H18N6O8S2
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.06
• IUPAC Name: (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCc2cccnc2)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@@](=O)C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1
• InChI: InChI=1S/C20H18N6O8S2/c21-19-23-11(7-35-19)13(25-33-6-9-2-1-3-22-5-9)15(28)24-14-16(29)26-17(14)36(32)8-10-4-12(27)34-20(10,26)18(30)31/h1-3,5,7,10,14,17H,4,6,8H2,(H2,21,23)(H,24,28)(H,30,31)/b25-13-/t10-,14+,17+,20+,36-/m0/s1
• InChIKey: TVPPQTJUQLGOPK-JEUNQBLHSA-N
• XLogP: -1.20
• TPSA: 203.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The IUPAC name of (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 135196912) is (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

What is the SMILES notation for (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The canonical SMILES for (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is Nc1nc(/C(=N/OCc2cccnc2)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@@](=O)C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1.

What is the InChIKey of (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The InChIKey is TVPPQTJUQLGOPK-JEUNQBLHSA-N. The full InChI is InChI=1S/C20H18N6O8S2/c21-19-23-11(7-35-19)13(25-33-6-9-2-1-3-22-5-9)15(28)24-14-16(29)26-17(14)36(32)8-10-4-12(27)34-20(10,26)18(30)31/h1-3,5,7,10,14,17H,4,6,8H2,(H2,21,23)(H,24,28)(H,30,31)/b25-13-/t10-,14+,17+,20+,36-/m0/s1.

What are the key properties of (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

(1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 534.53 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 135196912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).